1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

C17H16BrN3S — CID 5153277

IUPAC1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCc1cc2cc(CNC(=S)Nc3cccc(Br)c3)ccc2[nH]1
InChIInChI=1S/C17H16BrN3S/c1-11-7-13-8-12(5-6-16(13)20-11)10-19-17(22)21-15-4-2-3-14(18)9-15/h2-9,20H,10H2,1H3,(H2,19,21,22)
InChIKeySAVVDVHFXSHYCD-UHFFFAOYSA-N
MW374.31 g/mol
LogP4.73
Rot. Bonds3

About 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (PubChem CID 5153277) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
PubChem CID5153277
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCc1cc2cc(CNC(=S)Nc3cccc(Br)c3)ccc2[nH]1
InChIInChI=1S/C17H16BrN3S/c1-11-7-13-8-12(5-6-16(13)20-11)10-19-17(22)21-15-4-2-3-14(18)9-15/h2-9,20H,10H2,1H3,(H2,19,21,22)
InChIKeySAVVDVHFXSHYCD-UHFFFAOYSA-N
XLogP4.73
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]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

1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 3615848
1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4101908
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4292478
1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 3469845
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
3-bromo-2-chloro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 167798638
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine
CID 166192902
(2R)-2-chloro-N-[(2-methyl-1H-indol-5-yl)methyl]propanamide
CID 7158869

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (CID 5153277) is 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is Cc1cc2cc(CNC(=S)Nc3cccc(Br)c3)ccc2[nH]1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The InChIKey is SAVVDVHFXSHYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3S/c1-11-7-13-8-12(5-6-16(13)20-11)10-19-17(22)21-15-4-2-3-14(18)9-15/h2-9,20H,10H2,1H3,(H2,19,21,22).
What are the key properties of 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea has a molecular weight of 374.31 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is sourced from PubChem (CID 5153277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).