1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea

C14H12ClN3S — CID 6862752

IUPAC1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccccc1Cl)Nc1ccccc1
InChIInChI=1S/C14H12ClN3S/c15-13-9-5-4-6-11(13)10-16-18-14(19)17-12-7-2-1-3-8-12/h1-10H,(H2,17,18,19)/b16-10+
InChIKeyRZHZSGICBDFBBE-MHWRWJLKSA-N
MW289.79 g/mol
LogP3.66
Rot. Bonds3

About 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea (PubChem CID 6862752) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea
PubChem CID6862752
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccccc1Cl)Nc1ccccc1
InChIInChI=1S/C14H12ClN3S/c15-13-9-5-4-6-11(13)10-16-18-14(19)17-12-7-2-1-3-8-12/h1-10H,(H2,17,18,19)/b16-10+
InChIKeyRZHZSGICBDFBBE-MHWRWJLKSA-N
XLogP3.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.66
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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
1-Naphthaldehyde N-(3-chlorophenyl)thiosemicarbazone
CID 9566475
Benzaldehyde, 2-chloro-, 4-(2,3-dichlorophenyl)thiosemicarbazide
CID 9566119
4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone
CID 6862754
5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 742321
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 6904122
(2E)-N-(2,4-dichlorophenyl)-2-(2-fluorobenzylidene)hydrazinecarbothioamide
CID 6884509
(2E)-N-(2,4-dichlorophenyl)-2-(4-fluorobenzylidene)hydrazinecarbothioamide
CID 6884746
1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-phenylurea
CID 5332461
1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
CID 6903351
3-Phenylacrylaldehyde N-phenylthiosemicarbazone
CID 9579137
4-Methylbenzaldehyde N-phenylthiosemicarbazone
CID 9616237

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea (CID 6862752) is 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1ccccc1Cl)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is RZHZSGICBDFBBE-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H12ClN3S/c15-13-9-5-4-6-11(13)10-16-18-14(19)17-12-7-2-1-3-8-12/h1-10H,(H2,17,18,19)/b16-10+.
What are the key properties of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 289.79 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6862752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).