1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C27H29N3OS — CID 133215751

IUPAC1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29N3OS/c1-20-10-6-7-13-24(20)25(21-11-4-2-5-12-21)29-27(32)28-23-16-14-22(15-17-23)26(31)30-18-8-3-9-19-30/h2,4-7,10-17,25H,3,8-9,18-19H2,1H3,(H2,28,29,32)
InChIKeyYFAARSNAZIHQTK-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.70
Rot. Bonds5

About 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 133215751) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID133215751
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC Name1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29N3OS/c1-20-10-6-7-13-24(20)25(21-11-4-2-5-12-21)29-27(32)28-23-16-14-22(15-17-23)26(31)30-18-8-3-9-19-30/h2,4-7,10-17,25H,3,8-9,18-19H2,1H3,(H2,28,29,32)
InChIKeyYFAARSNAZIHQTK-UHFFFAOYSA-N
XLogP5.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.70
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-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100745393
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
N-[(R)-(2-methylphenyl)-phenylmethyl]-4-piperidin-1-ylbenzamide
CID 93487464
2-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 17123959
1-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100620104
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100657906

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 133215751) is 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is Cc1ccccc1C(NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is YFAARSNAZIHQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-20-10-6-7-13-24(20)25(21-11-4-2-5-12-21)29-27(32)28-23-16-14-22(15-17-23)26(31)30-18-8-3-9-19-30/h2,4-7,10-17,25H,3,8-9,18-19H2,1H3,(H2,28,29,32).
What are the key properties of 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 443.62 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 133215751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).