1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea

C12H18N2OS — CID 2171398

IUPAC1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCCO)c1
InChIInChI=1S/C12H18N2OS/c1-9-6-10(2)8-11(7-9)14-12(16)13-4-3-5-15/h6-8,15H,3-5H2,1-2H3,(H2,13,14,16)
InChIKeyWKEYLKDDCIMOFB-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.97
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea

1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea (PubChem CID 2171398) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
PubChem CID2171398
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCCO)c1
InChIInChI=1S/C12H18N2OS/c1-9-6-10(2)8-11(7-9)14-12(16)13-4-3-5-15/h6-8,15H,3-5H2,1-2H3,(H2,13,14,16)
InChIKeyWKEYLKDDCIMOFB-UHFFFAOYSA-N
XLogP1.97
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-5-methylphenyl)-3-butylthiourea
CID 107582958
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17272370
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(3,5-dimethylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]thiourea
CID 9218473
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide
CID 9217641
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757800

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea (CID 2171398) is 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea is Cc1cc(C)cc(NC(=S)NCCCO)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea?
The InChIKey is WKEYLKDDCIMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-6-10(2)8-11(7-9)14-12(16)13-4-3-5-15/h6-8,15H,3-5H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea?
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea has a molecular weight of 238.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 2171398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).