1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea

C16H16BrN3S — CID 5038746

IUPAC1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2ccccc2Br)c1C
InChIInChI=1S/C16H16BrN3S/c1-11-6-5-9-15(12(11)2)19-16(21)20-18-10-13-7-3-4-8-14(13)17/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyLFWJCPURNVIOIF-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.39
Rot. Bonds3

About 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea

1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 5038746) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID5038746
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2ccccc2Br)c1C
InChIInChI=1S/C16H16BrN3S/c1-11-6-5-9-15(12(11)2)19-16(21)20-18-10-13-7-3-4-8-14(13)17/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyLFWJCPURNVIOIF-UHFFFAOYSA-N
XLogP4.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.39
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-(2,3-dimethylphenyl)-3-[(E)-2-phenylpropylideneamino]thiourea
CID 9663636
5-(2-bromophenyl)-4-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6882678
1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
CID 6901875
1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
CID 6902263
1-(2-methylphenyl)-3-[(E)-2-phenylpropylideneamino]thiourea
CID 9651336
1-(2,5-dimethylphenyl)-3-[(E)-2-phenylpropylideneamino]thiourea
CID 9665301
1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 9713922
5-(3-bromophenyl)-N-(2-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 25199227
5-(3-bromophenyl)-N-(3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 25199337
1-[(E)-(4-bromo-2-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 77105449
2-Bromobenzaldehyde N-phenylthiosemicarbazone
CID 7575245
(1E)-1-(3-bromophenyl)propan-1-one N-phenylthiosemicarbazone
CID 10882968

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea (CID 5038746) is 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NN=Cc2ccccc2Br)c1C.
What is the InChIKey of 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is LFWJCPURNVIOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-11-6-5-9-15(12(11)2)19-16(21)20-18-10-13-7-3-4-8-14(13)17/h3-10H,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea?
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 362.30 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 5038746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).