1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea

C18H27N5O3S2 — CID 162370828

IUPAC1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NNC(=S)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H27N5O3S2/c1-24-14-9-12(10-15(25-2)16(14)26-3)11-19-21-18(28)23-22-17(27)20-13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H2,20,22,27)(H2,21,23,28)/b19-11+
InChIKeyHTXHRSDITJUFNT-YBFXNURJSA-N
MW425.58 g/mol
LogP2.22
Rot. Bonds6

About 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea

1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea (PubChem CID 162370828) has the molecular formula C18H27N5O3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
PubChem CID162370828
Molecular FormulaC18H27N5O3S2
Molecular Weight425.58 g/mol
Exact Mass425.16
IUPAC Name1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NNC(=S)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H27N5O3S2/c1-24-14-9-12(10-15(25-2)16(14)26-3)11-19-21-18(28)23-22-17(27)20-13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H2,20,22,27)(H2,21,23,28)/b19-11+
InChIKeyHTXHRSDITJUFNT-YBFXNURJSA-N
XLogP2.22
TPSA88.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
N1-Tetrahydrofuran-2-ylmethyl-2-(3,4,5-trimethoxybenzylidene)hydrazine-1-carbothioamide
CID 5906122
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,4,5-trimethoxybenzylidene)hydrazine-1-carbothioamide
CID 5939961
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
N'',N'''-bis(3,4,5-trimethoxybenzylidene)thiocarbonohydrazide
CID 6899594
1-propan-2-yl-3-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
CID 9569149
1-prop-2-enyl-3-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
CID 9647221
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584573
1-(2-phenylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9584575
1-cyclohexyl-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]urea
CID 135675925
1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906714

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea (CID 162370828) is 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea is COc1cc(/C=N/NC(=S)NNC(=S)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
The InChIKey is HTXHRSDITJUFNT-YBFXNURJSA-N. The full InChI is InChI=1S/C18H27N5O3S2/c1-24-14-9-12(10-15(25-2)16(14)26-3)11-19-21-18(28)23-22-17(27)20-13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H2,20,22,27)(H2,21,23,28)/b19-11+.
What are the key properties of 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea has a molecular weight of 425.58 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea is sourced from PubChem (CID 162370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).