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

C16H17N3S2 — CID 7933541

IUPAC1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCSc1ccc(/C=N\NC(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C16H17N3S2/c1-12-5-3-4-6-15(12)18-16(20)19-17-11-13-7-9-14(21-2)10-8-13/h3-11H,1-2H3,(H2,18,19,20)/b17-11-
InChIKeyFZNMJHOWVCJRJJ-BOPFTXTBSA-N
MW315.47 g/mol
LogP4.04
Rot. Bonds4

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

1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea (PubChem CID 7933541) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
PubChem CID7933541
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCSc1ccc(/C=N\NC(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C16H17N3S2/c1-12-5-3-4-6-15(12)18-16(20)19-17-11-13-7-9-14(21-2)10-8-13/h3-11H,1-2H3,(H2,18,19,20)/b17-11-
InChIKeyFZNMJHOWVCJRJJ-BOPFTXTBSA-N
XLogP4.04
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.04
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-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456
1-(2-methoxy-5-methylphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6712825
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276
1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 129432045
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471
1-cyclohexyl-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 5149342
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5420635
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea (CID 7933541) is 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea is CSc1ccc(/C=N\NC(=S)Nc2ccccc2C)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The InChIKey is FZNMJHOWVCJRJJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-12-5-3-4-6-15(12)18-16(20)19-17-11-13-7-9-14(21-2)10-8-13/h3-11H,1-2H3,(H2,18,19,20)/b17-11-.
What are the key properties of 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea has a molecular weight of 315.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7933541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).