dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine

C17H36N2OS — CID 173387095

IUPACdibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine
SMILESCC1CCCCC1(C)N.CCCCN(CCCC)C(=O)S
InChIInChI=1S/C9H19NOS.C8H17N/c1-3-5-7-10(9(11)12)8-6-4-2;1-7-5-3-4-6-8(7,2)9/h3-8H2,1-2H3,(H,11,12);7H,3-6,9H2,1-2H3
InChIKeyNHVSBJMKKIAVKP-UHFFFAOYSA-N
MW316.56 g/mol
LogP4.85
Rot. Bonds6

About dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine

dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine (PubChem CID 173387095) has the molecular formula C17H36N2OS and a molecular weight of 316.56 g/mol. Its IUPAC name is dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Namedibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine
PubChem CID173387095
Molecular FormulaC17H36N2OS
Molecular Weight316.56 g/mol
Exact Mass316.25
IUPAC Namedibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine
SMILESCC1CCCCC1(C)N.CCCCN(CCCC)C(=O)S
InChIInChI=1S/C9H19NOS.C8H17N/c1-3-5-7-10(9(11)12)8-6-4-2;1-7-5-3-4-6-8(7,2)9/h3-8H2,1-2H3,(H,11,12);7H,3-6,9H2,1-2H3
InChIKeyNHVSBJMKKIAVKP-UHFFFAOYSA-N
XLogP4.85
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
carbamic acid;1,2-dimethylcyclohexan-1-amine
CID 175425918
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
1,2-dimethylcyclopentan-1-amine;hydrochloride
CID 146050243
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
benzoic acid;1,2-dimethylcyclohexan-1-amine
CID 173305473
sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
N-butyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920770
1-amino-3-methyl-N,N-dipentylcyclohexane-1-carboxamide
CID 64549829
N,N-dibutyl-2-cyclopentylacetamide
CID 13315634

Frequently Asked Questions

What is the IUPAC name of dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine?
The IUPAC name of dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine (CID 173387095) is dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine?
The canonical SMILES for dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine is CC1CCCCC1(C)N.CCCCN(CCCC)C(=O)S.
What is the InChIKey of dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine?
The InChIKey is NHVSBJMKKIAVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS.C8H17N/c1-3-5-7-10(9(11)12)8-6-4-2;1-7-5-3-4-6-8(7,2)9/h3-8H2,1-2H3,(H,11,12);7H,3-6,9H2,1-2H3.
What are the key properties of dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine?
dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine has a molecular weight of 316.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylcarbamothioic S-acid;1,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 173387095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).