1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea

C15H16N2OS — CID 177492401

IUPAC1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2)c(CO)c1
InChIInChI=1S/C15H16N2OS/c1-11-7-8-14(12(9-11)10-18)17-15(19)16-13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H2,16,17,19)
InChIKeyJRDRUPXQYWKEIO-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.30
Rot. Bonds3

About 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea

1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea (PubChem CID 177492401) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea
PubChem CID177492401
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2)c(CO)c1
InChIInChI=1S/C15H16N2OS/c1-11-7-8-14(12(9-11)10-18)17-15(19)16-13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H2,16,17,19)
InChIKeyJRDRUPXQYWKEIO-UHFFFAOYSA-N
XLogP3.30
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-(2,4-dihydroxyphenyl)-3-phenylthiourea
CID 87654252
1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea
CID 46398212
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649080
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
1-(2-methoxy-5-methylphenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 17299667
1-(4-methylanilino)-3-phenylthiourea
CID 3293751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea (CID 177492401) is 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea is Cc1ccc(NC(=S)Nc2ccccc2)c(CO)c1.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea?
The InChIKey is JRDRUPXQYWKEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11-7-8-14(12(9-11)10-18)17-15(19)16-13-5-3-2-4-6-13/h2-9,18H,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea?
1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea has a molecular weight of 272.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea is sourced from PubChem (CID 177492401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).