1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea

C11H16N2OS2 — CID 2731279

IUPAC1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NCCCO)c1
InChIInChI=1S/C11H16N2OS2/c1-16-10-5-2-4-9(8-10)13-11(15)12-6-3-7-14/h2,4-5,8,14H,3,6-7H2,1H3,(H2,12,13,15)
InChIKeyNKPHQZKKJRQODI-UHFFFAOYSA-N
MW256.40 g/mol
LogP2.08
Rot. Bonds5

About 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea

1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2731279) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2731279
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NCCCO)c1
InChIInChI=1S/C11H16N2OS2/c1-16-10-5-2-4-9(8-10)13-11(15)12-6-3-7-14/h2,4-5,8,14H,3,6-7H2,1H3,(H2,12,13,15)
InChIKeyNKPHQZKKJRQODI-UHFFFAOYSA-N
XLogP2.08
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Thiourea, N-(3-(methylthio)phenyl)-
CID 2731100
N-(3-methoxypropyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2725136
1,3-Bis(3-methylsulfanylphenyl)thiourea
CID 2731251
1,1-Dimethyl-3-[3-(methylsulfanyl)phenyl]thiourea
CID 971713
1-(3-Hydroxypropyl)-3-phenylthiourea
CID 2063437
1-Tert-butyl-3-(3-methylsulfanylphenyl)thiourea
CID 2797640
1-(2-Hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
CID 89320302
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 7942533
1-[4-(Difluoromethylsulfanyl)phenyl]-3-[3-(2-methoxyethoxy)propyl]thiourea
CID 8497115
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 8615049
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615050
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea
CID 8624695

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea (CID 2731279) is 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)NCCCO)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is NKPHQZKKJRQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-16-10-5-2-4-9(8-10)13-11(15)12-6-3-7-14/h2,4-5,8,14H,3,6-7H2,1H3,(H2,12,13,15).
What are the key properties of 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 256.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2731279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).