N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide

C13H24N2OS — CID 80589820

IUPACN-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide
SMILESCCCCN(C(=O)C1(C(N)=S)CC1)C(C)CC
InChIInChI=1S/C13H24N2OS/c1-4-6-9-15(10(3)5-2)12(16)13(7-8-13)11(14)17/h10H,4-9H2,1-3H3,(H2,14,17)
InChIKeyMTMYNXOHZZECST-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.48
Rot. Bonds7

About N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide

N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide (PubChem CID 80589820) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide
PubChem CID80589820
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide
SMILESCCCCN(C(=O)C1(C(N)=S)CC1)C(C)CC
InChIInChI=1S/C13H24N2OS/c1-4-6-9-15(10(3)5-2)12(16)13(7-8-13)11(14)17/h10H,4-9H2,1-3H3,(H2,14,17)
InChIKeyMTMYNXOHZZECST-UHFFFAOYSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.48
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

N-butyl-1-carbamothioyl-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 80589974
1-carbamothioyl-N-(2-methylpropyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 80589572
3-amino-N-butan-2-yl-N-butyl-2,2,3-trimethylbutanamide
CID 65269662
1-carbamothioyl-N-[1-(dimethylamino)propan-2-yl]-N-ethylcyclohexane-1-carboxamide
CID 103188958
1-carbamothioyl-N-[3-(diethylamino)propyl]-N-ethylcyclopropane-1-carboxamide
CID 102993363
(2R)-2-amino-N-butan-2-yl-N-butyl-3-methylbutanamide
CID 79012967
1-[2-[butan-2-yl(butyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60662129
1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80590089
(2S)-2-amino-N-butan-2-yl-N-butylpentanamide
CID 107568931
1-carbamothioyl-N-cyclopentyl-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 80591161
1-[[[butan-2-yl(butyl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451466
1-carbamothioyl-N-(3-methylbutan-2-yl)cyclopropane-1-carboxamide
CID 80592521

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide?
The IUPAC name of N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide (CID 80589820) is N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide?
The canonical SMILES for N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide is CCCCN(C(=O)C1(C(N)=S)CC1)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide?
The InChIKey is MTMYNXOHZZECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-4-6-9-15(10(3)5-2)12(16)13(7-8-13)11(14)17/h10H,4-9H2,1-3H3,(H2,14,17).
What are the key properties of N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide?
N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide has a molecular weight of 256.41 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide is sourced from PubChem (CID 80589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).