1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea

C17H17N3S — CID 129432045

IUPAC1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
SMILESCc1ccccc1NC(=S)NN=C/C=C\c1ccccc1
InChIInChI=1S/C17H17N3S/c1-14-8-5-6-12-16(14)19-17(21)20-18-13-7-11-15-9-3-2-4-10-15/h2-13H,1H3,(H2,19,20,21)/b11-7-,18-13?
InChIKeyQLGMFJKWNOVWEO-YTQSSNFRSA-N
MW295.41 g/mol
LogP3.98
Rot. Bonds4

About 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea

1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 129432045) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID129432045
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
SMILESCc1ccccc1NC(=S)NN=C/C=C\c1ccccc1
InChIInChI=1S/C17H17N3S/c1-14-8-5-6-12-16(14)19-17(21)20-18-13-7-11-15-9-3-2-4-10-15/h2-13H,1H3,(H2,19,20,21)/b11-7-,18-13?
InChIKeyQLGMFJKWNOVWEO-YTQSSNFRSA-N
XLogP3.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 18274297
1-amino-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 14690561
1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
CID 6797295
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1,3-bis(cinnamylideneamino)urea
CID 2823909
1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 7933541
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456
1-[(E)-cinnamylideneamino]-3-methylurea
CID 167350066
1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 92523804
[(E)-[(Z)-3-phenylprop-2-enylidene]amino]urea
CID 92529945
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea (CID 129432045) is 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea is Cc1ccccc1NC(=S)NN=C/C=C\c1ccccc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is QLGMFJKWNOVWEO-YTQSSNFRSA-N. The full InChI is InChI=1S/C17H17N3S/c1-14-8-5-6-12-16(14)19-17(21)20-18-13-7-11-15-9-3-2-4-10-15/h2-13H,1H3,(H2,19,20,21)/b11-7-,18-13?.
What are the key properties of 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 129432045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).