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

C13H11BrClN3S — CID 100596259

IUPAC1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H11BrClN3S/c14-11-2-1-10(7-12(11)15)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyOHHUVGGQIPAKNO-UHFFFAOYSA-N
MW356.68 g/mol
LogP3.98
Rot. Bonds3

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

1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 100596259) has the molecular formula C13H11BrClN3S and a molecular weight of 356.68 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID100596259
Molecular FormulaC13H11BrClN3S
Molecular Weight356.68 g/mol
Exact Mass354.95
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H11BrClN3S/c14-11-2-1-10(7-12(11)15)18-13(19)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyOHHUVGGQIPAKNO-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-(pyridin-4-ylmethyl)thiourea
CID 19686609
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
4-bromo-3-chloro-N-(pyridin-4-ylmethyl)benzamide
CID 80948919
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 100634270
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 100596259) is 1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea is S=C(NCc1ccncc1)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is OHHUVGGQIPAKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3S/c14-11-2-1-10(7-12(11)15)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-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(4-bromo-3-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-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 100596259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).