1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea

C14H13BrClN3S — CID 127066890

IUPAC1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1ncc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C14H13BrClN3S/c1-9(10-5-3-2-4-6-10)18-14(20)19-13-12(15)7-11(16)8-17-13/h2-9H,1H3,(H2,17,18,19,20)
InChIKeyZZULBONFCHPWPJ-UHFFFAOYSA-N
MW370.70 g/mol
LogP4.55
Rot. Bonds3

About 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea

1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea (PubChem CID 127066890) has the molecular formula C14H13BrClN3S and a molecular weight of 370.70 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea
PubChem CID127066890
Molecular FormulaC14H13BrClN3S
Molecular Weight370.70 g/mol
Exact Mass368.97
IUPAC Name1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1ncc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C14H13BrClN3S/c1-9(10-5-3-2-4-6-10)18-14(20)19-13-12(15)7-11(16)8-17-13/h2-9H,1H3,(H2,17,18,19,20)
InChIKeyZZULBONFCHPWPJ-UHFFFAOYSA-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-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149866
1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149872
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
N-(3-bromo-5-chloro-2-pyridinyl)benzamide
CID 121012256
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
CID 100564008
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea
CID 133203149
3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine
CID 79531608
1-(4-bromo-2-chlorophenyl)-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 2207489

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea (CID 127066890) is 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1ncc(Cl)cc1Br)c1ccccc1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The InChIKey is ZZULBONFCHPWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3S/c1-9(10-5-3-2-4-6-10)18-14(20)19-13-12(15)7-11(16)8-17-13/h2-9H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea?
1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)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-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 127066890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).