1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea

C14H13BrClN3S — CID 19703364

IUPAC1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1ccccc1Cl)Nc1ncccc1Br
InChIInChI=1S/C14H13BrClN3S/c15-11-5-3-8-17-13(11)19-14(20)18-9-7-10-4-1-2-6-12(10)16/h1-6,8H,7,9H2,(H2,17,18,19,20)
InChIKeyUPFLQEFCADAHEH-UHFFFAOYSA-N
MW370.70 g/mol
LogP4.03
Rot. Bonds4

About 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea

1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea (PubChem CID 19703364) has the molecular formula C14H13BrClN3S and a molecular weight of 370.70 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea
PubChem CID19703364
Molecular FormulaC14H13BrClN3S
Molecular Weight370.70 g/mol
Exact Mass368.97
IUPAC Name1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1ccccc1Cl)Nc1ncccc1Br
InChIInChI=1S/C14H13BrClN3S/c15-11-5-3-8-17-13(11)19-14(20)18-9-7-10-4-1-2-6-12(10)16/h1-6,8H,7,9H2,(H2,17,18,19,20)
InChIKeyUPFLQEFCADAHEH-UHFFFAOYSA-N
XLogP4.03
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-
CID 3001078
N-((4-chlorophenyl)methyl)pyridin-2-amine
CID 89881
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
CID 2429552
1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
CID 3003667
HI-240
CID 3001767
N-[2-(3-Fluorophenethyl)]-N'-[2-(5-bromopyridyl)]-thiourea
CID 3001770
HI-445
CID 3001929
1-(5-Bromopyridin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3002105
1-(5-Chloropyridin-2-yl)-3-(2-phenylethyl)thiourea
CID 3001255
PETT deriv. 13
CID 3003670

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea (CID 19703364) is 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea is S=C(NCCc1ccccc1Cl)Nc1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea?
The InChIKey is UPFLQEFCADAHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3S/c15-11-5-3-8-17-13(11)19-14(20)18-9-7-10-4-1-2-6-12(10)16/h1-6,8H,7,9H2,(H2,17,18,19,20).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea?
1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea has a molecular weight of 370.70 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 19703364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).