1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea

C15H15BrClN3S — CID 133149866

IUPAC1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
SMILESCc1nc(NC(=S)NC(C)c2ccccc2)c(Br)cc1Cl
InChIInChI=1S/C15H15BrClN3S/c1-9(11-6-4-3-5-7-11)19-15(21)20-14-12(16)8-13(17)10(2)18-14/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyCLNUTCDETVFHOT-UHFFFAOYSA-N
MW384.73 g/mol
LogP4.85
Rot. Bonds3

About 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea

1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea (PubChem CID 133149866) has the molecular formula C15H15BrClN3S and a molecular weight of 384.73 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
PubChem CID133149866
Molecular FormulaC15H15BrClN3S
Molecular Weight384.73 g/mol
Exact Mass382.99
IUPAC Name1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
SMILESCc1nc(NC(=S)NC(C)c2ccccc2)c(Br)cc1Cl
InChIInChI=1S/C15H15BrClN3S/c1-9(11-6-4-3-5-7-11)19-15(21)20-14-12(16)8-13(17)10(2)18-14/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyCLNUTCDETVFHOT-UHFFFAOYSA-N
XLogP4.85
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.73
LogP ≤ 54.85
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-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 127066890
1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149872
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
CID 19676061
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197449

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea (CID 133149866) is 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea is Cc1nc(NC(=S)NC(C)c2ccccc2)c(Br)cc1Cl.
What is the InChIKey of 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The InChIKey is CLNUTCDETVFHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3S/c1-9(11-6-4-3-5-7-11)19-15(21)20-14-12(16)8-13(17)10(2)18-14/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
1-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea has a molecular weight of 384.73 g/mol, XLogP of 4.85, 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-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133149866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).