1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea

C19H25N3S — CID 100714585

IUPAC1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)CC(C)(C)c2ccccc2)n1
InChIInChI=1S/C19H25N3S/c1-14-9-8-12-17(20-14)22-18(23)21-15(2)13-19(3,4)16-10-6-5-7-11-16/h5-12,15H,13H2,1-4H3,(H2,20,21,22,23)/t15-/m0/s1
InChIKeyFLPWVFGSJNHFDM-HNNXBMFYSA-N
MW327.50 g/mol
LogP4.43
Rot. Bonds5

About 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea

1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100714585) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100714585
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)CC(C)(C)c2ccccc2)n1
InChIInChI=1S/C19H25N3S/c1-14-9-8-12-17(20-14)22-18(23)21-15(2)13-19(3,4)16-10-6-5-7-11-16/h5-12,15H,13H2,1-4H3,(H2,20,21,22,23)/t15-/m0/s1
InChIKeyFLPWVFGSJNHFDM-HNNXBMFYSA-N
XLogP4.43
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.43
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-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
CID 133215865
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872
1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154893
1-(3-fluorophenyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713865
1-(3-methoxy-2-pyridinyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714699
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
4-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-phenylpentan-2-amine
CID 62323185

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100714585) is 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)N[C@@H](C)CC(C)(C)c2ccccc2)n1.
What is the InChIKey of 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is FLPWVFGSJNHFDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-14-9-8-12-17(20-14)22-18(23)21-15(2)13-19(3,4)16-10-6-5-7-11-16/h5-12,15H,13H2,1-4H3,(H2,20,21,22,23)/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 327.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100714585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).