1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea

C17H16BrN5S — CID 155516142

IUPAC1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESS=C(NCCc1c[nH]c2ccc(Br)cc12)N/N=C/c1ccccn1
InChIInChI=1S/C17H16BrN5S/c18-13-4-5-16-15(9-13)12(10-21-16)6-8-20-17(24)23-22-11-14-3-1-2-7-19-14/h1-5,7,9-11,21H,6,8H2,(H2,20,23,24)/b22-11+
InChIKeyLGKZMLDVXAFKMS-SSDVNMTOSA-N
MW402.32 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea

1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (PubChem CID 155516142) has the molecular formula C17H16BrN5S and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
PubChem CID155516142
Molecular FormulaC17H16BrN5S
Molecular Weight402.32 g/mol
Exact Mass401.03
IUPAC Name1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESS=C(NCCc1c[nH]c2ccc(Br)cc12)N/N=C/c1ccccn1
InChIInChI=1S/C17H16BrN5S/c18-13-4-5-16-15(9-13)12(10-21-16)6-8-20-17(24)23-22-11-14-3-1-2-7-19-14/h1-5,7,9-11,21H,6,8H2,(H2,20,23,24)/b22-11+
InChIKeyLGKZMLDVXAFKMS-SSDVNMTOSA-N
XLogP3.37
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.37
H-Bond Donors ≤ 53
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'}

Analyze 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-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
6-bromo-9H-pyrido(3,4-b)indole
CID 162883
Aplicyanin A
CID 16718383
6-Bromo-1-methyl-9H-pyrido(3,4-b)indole
CID 5380465
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
1H-Indole, 5-bromo-3-(4-piperidinylmethyl)-
CID 3058416
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (CID 155516142) is 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is S=C(NCCc1c[nH]c2ccc(Br)cc12)N/N=C/c1ccccn1.
What is the InChIKey of 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The InChIKey is LGKZMLDVXAFKMS-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H16BrN5S/c18-13-4-5-16-15(9-13)12(10-21-16)6-8-20-17(24)23-22-11-14-3-1-2-7-19-14/h1-5,7,9-11,21H,6,8H2,(H2,20,23,24)/b22-11+.
What are the key properties of 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea has a molecular weight of 402.32 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 155516142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).