1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide

C13H27N3O2S2 — CID 114808157

IUPAC1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)NC(C)(C)C)(C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S2/c1-5-10-6-8-13(9-7-10,11(14)19)16-20(17,18)15-12(2,3)4/h10,15-16H,5-9H2,1-4H3,(H2,14,19)
InChIKeyJZOKQTZXZKDDJM-UHFFFAOYSA-N
MW321.51 g/mol
LogP1.83
Rot. Bonds5

About 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide

1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide (PubChem CID 114808157) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
PubChem CID114808157
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)NC(C)(C)C)(C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S2/c1-5-10-6-8-13(9-7-10,11(14)19)16-20(17,18)15-12(2,3)4/h10,15-16H,5-9H2,1-4H3,(H2,14,19)
InChIKeyJZOKQTZXZKDDJM-UHFFFAOYSA-N
XLogP1.83
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-(propylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808155
4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114815218
1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 63245615
1-[(tert-butylsulfamoylamino)methyl]-4-ethylcyclohexan-1-ol
CID 114809575
N-(1-carbamothioyl-4-ethylcyclohexyl)-2-methoxy-2-methylpropanamide
CID 103020316
1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
1-(ethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 114808160
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61121408
1-(cyclopropylsulfonylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 64552398
N-(1-carbamothioyl-4-ethylcyclohexyl)-4-methylthiophene-3-carboxamide
CID 79802020

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide (CID 114808157) is 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)NC(C)(C)C)(C(N)=S)CC1.
What is the InChIKey of 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
The InChIKey is JZOKQTZXZKDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-5-10-6-8-13(9-7-10,11(14)19)16-20(17,18)15-12(2,3)4/h10,15-16H,5-9H2,1-4H3,(H2,14,19).
What are the key properties of 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide has a molecular weight of 321.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide is sourced from PubChem (CID 114808157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).