1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea

C16H13BrN4S — CID 135887286

IUPAC1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4S/c17-12-5-7-13(8-6-12)20-16(22)21-19-10-11-9-18-15-4-2-1-3-14(11)15/h1-10,18H,(H2,20,21,22)/b19-10+
InChIKeyKGBZRFQKIFBJHG-VXLYETTFSA-N
MW373.28 g/mol
LogP4.25
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea

1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea (PubChem CID 135887286) has the molecular formula C16H13BrN4S and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea
PubChem CID135887286
Molecular FormulaC16H13BrN4S
Molecular Weight373.28 g/mol
Exact Mass372.00
IUPAC Name1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4S/c17-12-5-7-13(8-6-12)20-16(22)21-19-10-11-9-18-15-4-2-1-3-14(11)15/h1-10,18H,(H2,20,21,22)/b19-10+
InChIKeyKGBZRFQKIFBJHG-VXLYETTFSA-N
XLogP4.25
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromotryptamine
CID 77158
Aplicyanin A
CID 16718383
5-Bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 2763724
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036953
(2E)-2-(1H-indol-3-ylmethylidene)hydrazinecarbothioamide
CID 135400404
5-Bromo-N,N-Dimethyltryptamine
CID 360252
5-(4-F-PH)-4-((1H-Indol-3-ylmethylene)amino)-4H-1,2,4-triazol-3-YL hydrosulfide
CID 135521473
1H-Indole-3-carbaldehyde N-phenylthiosemicarbazone
CID 135775992
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(1H-indol-3-yl)ethyl)-
CID 3001140
4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline
CID 122191607
1-cyclohexyl-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 708932
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 6863223

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea (CID 135887286) is 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea is S=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea?
The InChIKey is KGBZRFQKIFBJHG-VXLYETTFSA-N. The full InChI is InChI=1S/C16H13BrN4S/c17-12-5-7-13(8-6-12)20-16(22)21-19-10-11-9-18-15-4-2-1-3-14(11)15/h1-10,18H,(H2,20,21,22)/b19-10+.
What are the key properties of 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea?
1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea has a molecular weight of 373.28 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 135887286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).