1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea

C20H24N6OS2 — CID 160820655

IUPAC1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=C(C(=NNC(=S)NC)c1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H24N6OS2/c1-13-5-7-14(8-6-13)17(23-25-19(28)21-2)18(24-26-20(29)22-3)15-9-11-16(27-4)12-10-15/h5-12H,1-4H3,(H2,21,25,28)(H2,22,26,29)
InChIKeyYUXQGUVMTHSKAJ-UHFFFAOYSA-N
MW428.59 g/mol
LogP2.30
Rot. Bonds6

About 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea

1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea (PubChem CID 160820655) has the molecular formula C20H24N6OS2 and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
PubChem CID160820655
Molecular FormulaC20H24N6OS2
Molecular Weight428.59 g/mol
Exact Mass428.15
IUPAC Name1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=C(C(=NNC(=S)NC)c1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H24N6OS2/c1-13-5-7-14(8-6-13)17(23-25-19(28)21-2)18(24-26-20(29)22-3)15-9-11-16(27-4)12-10-15/h5-12H,1-4H3,(H2,21,25,28)(H2,22,26,29)
InChIKeyYUXQGUVMTHSKAJ-UHFFFAOYSA-N
XLogP2.30
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
1-(113C)methoxy-4-methylbenzene
CID 166176950
1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea
CID 177439250
antimony(3+);tris(4-methoxybenzenecarbodithioate)
CID 102513737
1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234871
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
(E)-N-methoxy-1-(4-methoxyphenyl)-1-(4-methylphenyl)methanimine
CID 11357279
1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 142539455
(2Z)-1,2-bis(4-methoxyphenyl)-2-(methylhydrazinylidene)ethanone
CID 24828690

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea (CID 160820655) is 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea is CNC(=S)NN=C(C(=NNC(=S)NC)c1ccc(OC)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea?
The InChIKey is YUXQGUVMTHSKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS2/c1-13-5-7-14(8-6-13)17(23-25-19(28)21-2)18(24-26-20(29)22-3)15-9-11-16(27-4)12-10-15/h5-12H,1-4H3,(H2,21,25,28)(H2,22,26,29).
What are the key properties of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea?
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea has a molecular weight of 428.59 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea is sourced from PubChem (CID 160820655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).