1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea

C12H18N2OS — CID 2171228

IUPAC1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
SMILESOCCCNC(=S)NCCc1ccccc1
InChIInChI=1S/C12H18N2OS/c15-10-4-8-13-12(16)14-9-7-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2,(H2,13,14,16)
InChIKeyICPMOBDCSQJUFI-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.08
Rot. Bonds6

About 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea

1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea (PubChem CID 2171228) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
PubChem CID2171228
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
SMILESOCCCNC(=S)NCCc1ccccc1
InChIInChI=1S/C12H18N2OS/c15-10-4-8-13-12(16)14-9-7-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2,(H2,13,14,16)
InChIKeyICPMOBDCSQJUFI-UHFFFAOYSA-N
XLogP1.08
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.08
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'}

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Related Compounds

1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
CID 140842952
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
N-(2-phenylethyl)ethanethioamide
CID 58678856
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
1-(cyclohexylmethyl)-3-(2-phenylethyl)thiourea
CID 23821003
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea (CID 2171228) is 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea is OCCCNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea?
The InChIKey is ICPMOBDCSQJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c15-10-4-8-13-12(16)14-9-7-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2,(H2,13,14,16).
What are the key properties of 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea?
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea has a molecular weight of 238.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2171228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).