1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea

C13H11BrClN3S — CID 19686609

IUPAC1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H11BrClN3S/c14-10-1-2-12(11(15)7-10)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyFQEQRIABRBNCIL-UHFFFAOYSA-N
MW356.68 g/mol
LogP3.98
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 19686609) has the molecular formula C13H11BrClN3S and a molecular weight of 356.68 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID19686609
Molecular FormulaC13H11BrClN3S
Molecular Weight356.68 g/mol
Exact Mass354.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H11BrClN3S/c14-10-1-2-12(11(15)7-10)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyFQEQRIABRBNCIL-UHFFFAOYSA-N
XLogP3.98
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 53.98
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

1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 2207489
1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 2206236
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3809810
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 19686609) is 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea is S=C(NCc1ccncc1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is FQEQRIABRBNCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3S/c14-10-1-2-12(11(15)7-10)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 356.68 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 19686609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).