1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea

C17H36N2O2S — CID 143080092

IUPAC1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea
SMILESCC(C)(CO)CCCCN(CCCCC(C)(C)CO)C(N)=S
InChIInChI=1S/C17H36N2O2S/c1-16(2,13-20)9-5-7-11-19(15(18)22)12-8-6-10-17(3,4)14-21/h20-21H,5-14H2,1-4H3,(H2,18,22)
InChIKeyXPBUXTZUUJZNIS-UHFFFAOYSA-N
MW332.55 g/mol
LogP2.91
Rot. Bonds12

About 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea

1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea (PubChem CID 143080092) has the molecular formula C17H36N2O2S and a molecular weight of 332.55 g/mol. Its IUPAC name is 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea.

Molecular Properties

Compound Name1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea
PubChem CID143080092
Molecular FormulaC17H36N2O2S
Molecular Weight332.55 g/mol
Exact Mass332.25
IUPAC Name1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea
SMILESCC(C)(CO)CCCCN(CCCCC(C)(C)CO)C(N)=S
InChIInChI=1S/C17H36N2O2S/c1-16(2,13-20)9-5-7-11-19(15(18)22)12-8-6-10-17(3,4)14-21/h20-21H,5-14H2,1-4H3,(H2,18,22)
InChIKeyXPBUXTZUUJZNIS-UHFFFAOYSA-N
XLogP2.91
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 52.91
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'}

Analyze 1,1-bis(6-hydroxy-5,5-dimethylhexyl)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

1,1-dibutylthiourea;zinc
CID 175070562
2,2-dimethyldecan-1-ol
CID 520069
1,1-bis(4-methylsulfinylbutyl)thiourea
CID 87793767
6-[(6-hydroxy-5,5-dimethylhexyl)amino]-2,2-dimethylhexan-1-ol
CID 11572614
6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
4-amino-2,2-dimethylbutan-1-ol
CID 55253832
2-[(6-amino-5,5-dimethylhexyl)-pentan-3-ylamino]ethanol
CID 106708019
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
2,2-dimethylhept-6-en-1-ol
CID 12063159
1-heptyl-1-prop-2-enylthiourea
CID 20555248
(6-hydroxy-5,5-dimethylhexyl)carbamic acid
CID 90923983

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea?
The IUPAC name of 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea (CID 143080092) is 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea.
What is the SMILES notation for 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea?
The canonical SMILES for 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea is CC(C)(CO)CCCCN(CCCCC(C)(C)CO)C(N)=S.
What is the InChIKey of 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea?
The InChIKey is XPBUXTZUUJZNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2S/c1-16(2,13-20)9-5-7-11-19(15(18)22)12-8-6-10-17(3,4)14-21/h20-21H,5-14H2,1-4H3,(H2,18,22).
What are the key properties of 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea?
1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea has a molecular weight of 332.55 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(6-hydroxy-5,5-dimethylhexyl)thiourea is sourced from PubChem (CID 143080092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).