[4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid

C13H25N3O2S — CID 87782305

IUPAC[4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(C(=O)O)C1CCC(NC(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-13(2,3)8-16(12(17)18)10-6-4-9(5-7-10)15-11(14)19/h9-10H,4-8H2,1-3H3,(H,17,18)(H3,14,15,19)
InChIKeySAKMNJJPTPWQPY-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.16
Rot. Bonds3

About [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid

[4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 87782305) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID87782305
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name[4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(C(=O)O)C1CCC(NC(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-13(2,3)8-16(12(17)18)10-6-4-9(5-7-10)15-11(14)19/h9-10H,4-8H2,1-3H3,(H,17,18)(H3,14,15,19)
InChIKeySAKMNJJPTPWQPY-UHFFFAOYSA-N
XLogP2.16
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.16
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

4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023696
tert-butyl N-[4-[carbamothioyl(methyl)amino]cyclohexyl]carbamate
CID 141083473
[4-(dimethylamino)cyclohexyl]urea
CID 59286114
cycloheptylthiourea
CID 13433274
1-cyclopropyl-3-(3,3-dimethylbutyl)urea
CID 115580158
[4-(tert-butylamino)cyclohexyl]-(propan-2-ylsulfonylmethyl)carbamic acid
CID 69285493
1-(2,2-dimethylpropyl)-3-(4-hydroxycyclohexyl)-1-(3-hydroxypropyl)urea
CID 111106468
1-(3-amino-2,2-dimethylpropyl)-3-cyclopropyl-1-methylurea
CID 79652798
2-[cyclopropyl(3,3-dimethylbutylcarbamoyl)amino]acetic acid
CID 103995838
[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid
CID 89388746
[4-(dimethylcarbamothioyl)cyclohexyl]carbamic acid
CID 151346902
[4-(ethylamino)cyclohexyl]urea
CID 43653665

Frequently Asked Questions

What is the IUPAC name of [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid (CID 87782305) is [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(C(=O)O)C1CCC(NC(N)=S)CC1.
What is the InChIKey of [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is SAKMNJJPTPWQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-13(2,3)8-16(12(17)18)10-6-4-9(5-7-10)15-11(14)19/h9-10H,4-8H2,1-3H3,(H,17,18)(H3,14,15,19).
What are the key properties of [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid?
[4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 287.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 87782305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).