1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea

C17H21N3S — CID 133215865

IUPAC1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCc1cccc(NC(=S)NC(C)CCc2ccccc2)n1
InChIInChI=1S/C17H21N3S/c1-13-7-6-10-16(18-13)20-17(21)19-14(2)11-12-15-8-4-3-5-9-15/h3-10,14H,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyLVAIRCXTTFEDIB-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.70
Rot. Bonds5

About 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea

1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea (PubChem CID 133215865) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
PubChem CID133215865
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCc1cccc(NC(=S)NC(C)CCc2ccccc2)n1
InChIInChI=1S/C17H21N3S/c1-13-7-6-10-16(18-13)20-17(21)19-14(2)11-12-15-8-4-3-5-9-15/h3-10,14H,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyLVAIRCXTTFEDIB-UHFFFAOYSA-N
XLogP3.70
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.70
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-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100559549
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100714585
1-(6-methyl-2-pyridinyl)-3-[(2S)-2-phenylpropyl]thiourea
CID 3008818
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100751951
1-[(1R)-1-(2-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100744494
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 133154601
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
N-[(6-methyl-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 1224409
1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215409

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea (CID 133215865) is 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea is Cc1cccc(NC(=S)NC(C)CCc2ccccc2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea?
The InChIKey is LVAIRCXTTFEDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13-7-6-10-16(18-13)20-17(21)19-14(2)11-12-15-8-4-3-5-9-15/h3-10,14H,11-12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea?
1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea has a molecular weight of 299.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea is sourced from PubChem (CID 133215865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).