1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea

C20H19N3S — CID 133215757

IUPAC1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccnc1)c1ccccc1
InChIInChI=1S/C20H19N3S/c1-15-8-5-6-12-18(15)19(16-9-3-2-4-10-16)23-20(24)22-17-11-7-13-21-14-17/h2-14,19H,1H3,(H2,22,23,24)
InChIKeyMCUAWHVUQJIXBI-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea

1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea (PubChem CID 133215757) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
PubChem CID133215757
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccnc1)c1ccccc1
InChIInChI=1S/C20H19N3S/c1-15-8-5-6-12-18(15)19(16-9-3-2-4-10-16)23-20(24)22-17-11-7-13-21-14-17/h2-14,19H,1H3,(H2,22,23,24)
InChIKeyMCUAWHVUQJIXBI-UHFFFAOYSA-N
XLogP4.47
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.47
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-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea
CID 91086354
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-fluorophenyl)-3-[(R)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658558
1-(3-fluorophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215719
N-[(S)-(2-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 100628969
1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100657906
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea
CID 10688822
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658733
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea (CID 133215757) is 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea is Cc1ccccc1C(NC(=S)Nc1cccnc1)c1ccccc1.
What is the InChIKey of 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea?
The InChIKey is MCUAWHVUQJIXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3S/c1-15-8-5-6-12-18(15)19(16-9-3-2-4-10-16)23-20(24)22-17-11-7-13-21-14-17/h2-14,19H,1H3,(H2,22,23,24).
What are the key properties of 1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea?
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea has a molecular weight of 333.46 g/mol, XLogP of 4.47, 4 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-pyridin-3-ylthiourea is sourced from PubChem (CID 133215757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).