1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea

C12H18N2OS — CID 134097128

IUPAC1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cccc(C(C)O)c1
InChIInChI=1S/C12H18N2OS/c1-8(2)13-12(16)14-11-6-4-5-10(7-11)9(3)15/h4-9,15H,1-3H3,(H2,13,14,16)
InChIKeyAMZMUSWWGJVJBR-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.43
Rot. Bonds3

About 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea

1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea (PubChem CID 134097128) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
PubChem CID134097128
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cccc(C(C)O)c1
InChIInChI=1S/C12H18N2OS/c1-8(2)13-12(16)14-11-6-4-5-10(7-11)9(3)15/h4-9,15H,1-3H3,(H2,13,14,16)
InChIKeyAMZMUSWWGJVJBR-UHFFFAOYSA-N
XLogP2.43
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.43
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

[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
CID 92527157
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852
1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea
CID 8626475
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2,2-dimethylpropanamide
CID 93090529
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726
1-[3-(tert-butylamino)phenyl]ethanol
CID 12585902
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
N-[3-(1-hydroxyethyl)phenyl]piperidine-1-carboxamide
CID 61348004
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[3-(1-hydroxyethyl)phenyl]-3-(3-methylpentan-2-yl)urea
CID 61466439

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea (CID 134097128) is 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1cccc(C(C)O)c1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea?
The InChIKey is AMZMUSWWGJVJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(2)13-12(16)14-11-6-4-5-10(7-11)9(3)15/h4-9,15H,1-3H3,(H2,13,14,16).
What are the key properties of 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea?
1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea has a molecular weight of 238.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 134097128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).