1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide

C17H30N2OS — CID 78977160

IUPAC1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide
SMILESCC(C)CCN(C(=O)C1(C(N)=S)CCCCCC1)C1CC1
InChIInChI=1S/C17H30N2OS/c1-13(2)9-12-19(14-7-8-14)16(20)17(15(18)21)10-5-3-4-6-11-17/h13-14H,3-12H2,1-2H3,(H2,18,21)
InChIKeySIWCSONCTOPIAN-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.65
Rot. Bonds6

About 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide

1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide (PubChem CID 78977160) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide
PubChem CID78977160
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide
SMILESCC(C)CCN(C(=O)C1(C(N)=S)CCCCCC1)C1CC1
InChIInChI=1S/C17H30N2OS/c1-13(2)9-12-19(14-7-8-14)16(20)17(15(18)21)10-5-3-4-6-11-17/h13-14H,3-12H2,1-2H3,(H2,18,21)
InChIKeySIWCSONCTOPIAN-UHFFFAOYSA-N
XLogP3.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-cyclopentyl-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 80591161
1-carbamothioyl-N-cyclopentyl-N-ethylcyclopropane-1-carboxamide
CID 80589688
1-carbamothioyl-N-[1-(dimethylamino)propan-2-yl]-N-ethylcyclohexane-1-carboxamide
CID 103188958
3-amino-N-cyclopropyl-N-(3-methylbutyl)oxolane-3-carboxamide
CID 64892755
4-(aminomethyl)-N-cyclopropyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 78977172
1-carbamothioyl-N-(2-methylpropyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 80589572
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 76921369
N-cyclopropyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919861
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921771
N-cyclopentyl-2-ethyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 83074108
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479763
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107479760

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide (CID 78977160) is 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide is CC(C)CCN(C(=O)C1(C(N)=S)CCCCCC1)C1CC1.
What is the InChIKey of 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide?
The InChIKey is SIWCSONCTOPIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-13(2)9-12-19(14-7-8-14)16(20)17(15(18)21)10-5-3-4-6-11-17/h13-14H,3-12H2,1-2H3,(H2,18,21).
What are the key properties of 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide has a molecular weight of 310.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 78977160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).