1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea

C15H32N4O2S2 — CID 11610269

IUPAC1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea
SMILESCC(C)(CO)CCNC(=S)NCNC(=S)NCCC(C)(C)CO
InChIInChI=1S/C15H32N4O2S2/c1-14(2,9-20)5-7-16-12(22)18-11-19-13(23)17-8-6-15(3,4)10-21/h20-21H,5-11H2,1-4H3,(H2,16,18,22)(H2,17,19,23)
InChIKeyBZIGXQLMSZDEOO-UHFFFAOYSA-N
MW364.58 g/mol
LogP0.69
Rot. Bonds10

About 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea

1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea (PubChem CID 11610269) has the molecular formula C15H32N4O2S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea.

Molecular Properties

Compound Name1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea
PubChem CID11610269
Molecular FormulaC15H32N4O2S2
Molecular Weight364.58 g/mol
Exact Mass364.20
IUPAC Name1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea
SMILESCC(C)(CO)CCNC(=S)NCNC(=S)NCCC(C)(C)CO
InChIInChI=1S/C15H32N4O2S2/c1-14(2,9-20)5-7-16-12(22)18-11-19-13(23)17-8-6-15(3,4)10-21/h20-21H,5-11H2,1-4H3,(H2,16,18,22)(H2,17,19,23)
InChIKeyBZIGXQLMSZDEOO-UHFFFAOYSA-N
XLogP0.69
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
CID 11290511
1,3-bis(3-amino-3-methylbutyl)thiourea
CID 54335220
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea
CID 91445708
4-amino-2,2-dimethylbutan-1-ol
CID 55253832
6-[(6-hydroxy-5,5-dimethylhexyl)amino]-2,2-dimethylhexan-1-ol
CID 11572614
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
(6-hydroxy-5,5-dimethylhexyl)carbamic acid
CID 90923983
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
2,2-dimethylpropane-1,3-diol;hydrobromide
CID 162005939
2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
CID 87364467
CID 87364467

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea?
The IUPAC name of 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea (CID 11610269) is 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea.
What is the SMILES notation for 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea?
The canonical SMILES for 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea is CC(C)(CO)CCNC(=S)NCNC(=S)NCCC(C)(C)CO.
What is the InChIKey of 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea?
The InChIKey is BZIGXQLMSZDEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S2/c1-14(2,9-20)5-7-16-12(22)18-11-19-13(23)17-8-6-15(3,4)10-21/h20-21H,5-11H2,1-4H3,(H2,16,18,22)(H2,17,19,23).
What are the key properties of 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea?
1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea has a molecular weight of 364.58 g/mol, XLogP of 0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea is sourced from PubChem (CID 11610269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).