1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea

C17H19N3S2 — CID 6186581

IUPAC1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCSc1ccc(/C=N\NC(=S)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C17H19N3S2/c1-12-5-4-6-16(13(12)2)19-17(21)20-18-11-14-7-9-15(22-3)10-8-14/h4-11H,1-3H3,(H2,19,20,21)/b18-11-
InChIKeyYSSLKEGYCLIGSD-WQRHYEAKSA-N
MW329.49 g/mol
LogP4.35
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea

1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea (PubChem CID 6186581) has the molecular formula C17H19N3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
PubChem CID6186581
Molecular FormulaC17H19N3S2
Molecular Weight329.49 g/mol
Exact Mass329.10
IUPAC Name1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCSc1ccc(/C=N\NC(=S)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C17H19N3S2/c1-12-5-4-6-16(13(12)2)19-17(21)20-18-11-14-7-9-15(22-3)10-8-14/h4-11H,1-3H3,(H2,19,20,21)/b18-11-
InChIKeyYSSLKEGYCLIGSD-WQRHYEAKSA-N
XLogP4.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 7933541
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
1-(2,3-dimethylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
CID 6251019
1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
CID 5025380
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6712825
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456
1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
CID 3904206
1-cyclohexyl-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 5149342

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea (CID 6186581) is 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea is CSc1ccc(/C=N\NC(=S)Nc2cccc(C)c2C)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The InChIKey is YSSLKEGYCLIGSD-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H19N3S2/c1-12-5-4-6-16(13(12)2)19-17(21)20-18-11-14-7-9-15(22-3)10-8-14/h4-11H,1-3H3,(H2,19,20,21)/b18-11-.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea has a molecular weight of 329.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6186581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).