1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea

C19H31N7O2S2 — CID 162740931

IUPAC1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
SMILESCNC(=S)N/N=C(/C=N/NC(=S)NC)c1ccc(CN2C(C)(C)COCC2(C)C)o1
InChIInChI=1S/C19H31N7O2S2/c1-18(2)11-27-12-19(3,4)26(18)10-13-7-8-15(28-13)14(23-25-17(30)21-6)9-22-24-16(29)20-5/h7-9H,10-12H2,1-6H3,(H2,20,24,29)(H2,21,25,30)/b22-9+,23-14-
InChIKeyVECLVLZEODWEQR-INSJRTOLSA-N
MW453.64 g/mol
LogP1.55
Rot. Bonds6

About 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea

1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea (PubChem CID 162740931) has the molecular formula C19H31N7O2S2 and a molecular weight of 453.64 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
PubChem CID162740931
Molecular FormulaC19H31N7O2S2
Molecular Weight453.64 g/mol
Exact Mass453.20
IUPAC Name1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
SMILESCNC(=S)N/N=C(/C=N/NC(=S)NC)c1ccc(CN2C(C)(C)COCC2(C)C)o1
InChIInChI=1S/C19H31N7O2S2/c1-18(2)11-27-12-19(3,4)26(18)10-13-7-8-15(28-13)14(23-25-17(30)21-6)9-22-24-16(29)20-5/h7-9H,10-12H2,1-6H3,(H2,20,24,29)(H2,21,25,30)/b22-9+,23-14-
InChIKeyVECLVLZEODWEQR-INSJRTOLSA-N
XLogP1.55
TPSA98.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
CID 162740763
1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
CID 162740793
1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
CID 162741292
1-[(Z)-[(2Z)-1-(7-methoxy-1-benzofuran-2-yl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 162740797
O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
CID 146412293
3,3,5,5-tetramethyl-4-[(5-propan-2-ylfuran-2-yl)methyl]morpholine
CID 162741236
1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
CID 162740768
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
CID 167361131
1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
CID 162741103
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 177393867
1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea
CID 10378187
1-methyl-3-[(Z)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 6182895

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea (CID 162740931) is 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea is CNC(=S)N/N=C(/C=N/NC(=S)NC)c1ccc(CN2C(C)(C)COCC2(C)C)o1.
What is the InChIKey of 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
The InChIKey is VECLVLZEODWEQR-INSJRTOLSA-N. The full InChI is InChI=1S/C19H31N7O2S2/c1-18(2)11-27-12-19(3,4)26(18)10-13-7-8-15(28-13)14(23-25-17(30)21-6)9-22-24-16(29)20-5/h7-9H,10-12H2,1-6H3,(H2,20,24,29)(H2,21,25,30)/b22-9+,23-14-.
What are the key properties of 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea has a molecular weight of 453.64 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea is sourced from PubChem (CID 162740931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).