1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea

C17H17BrN4S — CID 9237587

IUPAC1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea
SMILESCc1nc2ccccc2n1CCNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H17BrN4S/c1-12-20-15-7-2-3-8-16(15)22(12)10-9-19-17(23)21-14-6-4-5-13(18)11-14/h2-8,11H,9-10H2,1H3,(H2,19,21,23)
InChIKeyZXUCKHLKJCWRNR-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.09
Rot. Bonds4

About 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea

1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea (PubChem CID 9237587) has the molecular formula C17H17BrN4S and a molecular weight of 389.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea
PubChem CID9237587
Molecular FormulaC17H17BrN4S
Molecular Weight389.32 g/mol
Exact Mass388.04
IUPAC Name1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea
SMILESCc1nc2ccccc2n1CCNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H17BrN4S/c1-12-20-15-7-2-3-8-16(15)22(12)10-9-19-17(23)21-14-6-4-5-13(18)11-14/h2-8,11H,9-10H2,1H3,(H2,19,21,23)
InChIKeyZXUCKHLKJCWRNR-UHFFFAOYSA-N
XLogP4.09
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromobenzoyl)amino]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 112832627
1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825397
N-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]-N-phenylbenzamide
CID 78893478
1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
CID 5470588
N-(3-cyanophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]benzamide
CID 78893496
1-(3-methylphenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 20955716
N-(3-bromophenyl)-2-[2-(furan-2-yl)benzimidazol-1-yl]acetamide
CID 17033320
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 112825680

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea (CID 9237587) is 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea is Cc1nc2ccccc2n1CCNC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea?
The InChIKey is ZXUCKHLKJCWRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4S/c1-12-20-15-7-2-3-8-16(15)22(12)10-9-19-17(23)21-14-6-4-5-13(18)11-14/h2-8,11H,9-10H2,1H3,(H2,19,21,23).
What are the key properties of 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea?
1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea has a molecular weight of 389.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea is sourced from PubChem (CID 9237587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).