1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea

C15H16ClN3S — CID 133149872

IUPAC1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NC(C)c2ccccc2)ncc1Cl
InChIInChI=1S/C15H16ClN3S/c1-10-8-14(17-9-13(10)16)19-15(20)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H2,17,18,19,20)
InChIKeyRQDMUGVLKHSKTG-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.09
Rot. Bonds3

About 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea

1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea (PubChem CID 133149872) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
PubChem CID133149872
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NC(C)c2ccccc2)ncc1Cl
InChIInChI=1S/C15H16ClN3S/c1-10-8-14(17-9-13(10)16)19-15(20)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H2,17,18,19,20)
InChIKeyRQDMUGVLKHSKTG-UHFFFAOYSA-N
XLogP4.09
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.09
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-(3-bromo-5-chloro-6-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149866
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-benzhydryl-3-(5-methyl-2-pyridinyl)thiourea
CID 100664632
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-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
CID 19676061
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea (CID 133149872) is 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea is Cc1cc(NC(=S)NC(C)c2ccccc2)ncc1Cl.
What is the InChIKey of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
The InChIKey is RQDMUGVLKHSKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-10-8-14(17-9-13(10)16)19-15(20)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea?
1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea has a molecular weight of 305.83 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133149872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).