1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea

C14H13BrClN3S — CID 2207489

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Br)cc1Cl)c1ccncc1
InChIInChI=1S/C14H13BrClN3S/c1-9(10-4-6-17-7-5-10)18-14(20)19-13-3-2-11(15)8-12(13)16/h2-9H,1H3,(H2,18,19,20)/t9-/m1/s1
InChIKeyONOAGPCVEVIFMJ-SECBINFHSA-N
MW370.70 g/mol
LogP4.55
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea

1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea (PubChem CID 2207489) has the molecular formula C14H13BrClN3S and a molecular weight of 370.70 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea
PubChem CID2207489
Molecular FormulaC14H13BrClN3S
Molecular Weight370.70 g/mol
Exact Mass368.97
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Br)cc1Cl)c1ccncc1
InChIInChI=1S/C14H13BrClN3S/c1-9(10-4-6-17-7-5-10)18-14(20)19-13-3-2-11(15)8-12(13)16/h2-9H,1H3,(H2,18,19,20)/t9-/m1/s1
InChIKeyONOAGPCVEVIFMJ-SECBINFHSA-N
XLogP4.55
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 54.55
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-[1-(4-ethylphenyl)ethyl]thiourea
CID 17300793
1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
CID 2955991
1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 19686609
1-(4-bromo-2-chlorophenyl)-3-(1-phenylpropyl)thiourea
CID 19675328
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
4-[1-(4-bromo-2-chloroanilino)ethyl]phenol
CID 43347292
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393
3-(4-bromo-2-chlorophenyl)-1,1-di(butan-2-yl)thiourea
CID 17299786

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea (CID 2207489) is 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea is C[C@@H](NC(=S)Nc1ccc(Br)cc1Cl)c1ccncc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
The InChIKey is ONOAGPCVEVIFMJ-SECBINFHSA-N. The full InChI is InChI=1S/C14H13BrClN3S/c1-9(10-4-6-17-7-5-10)18-14(20)19-13-3-2-11(15)8-12(13)16/h2-9H,1H3,(H2,18,19,20)/t9-/m1/s1.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea has a molecular weight of 370.70 g/mol, XLogP of 4.55, 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-[(1R)-1-pyridin-4-ylethyl]thiourea is sourced from PubChem (CID 2207489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).