1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide

C12H22N2OS — CID 80588880

IUPAC1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide
SMILESCC(N(C)C(=O)C1(C(N)=S)CC1)C(C)(C)C
InChIInChI=1S/C12H22N2OS/c1-8(11(2,3)4)14(5)10(15)12(6-7-12)9(13)16/h8H,6-7H2,1-5H3,(H2,13,16)
InChIKeyAQOIJGJWDZCBFR-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.95
Rot. Bonds3

About 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide

1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide (PubChem CID 80588880) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide
PubChem CID80588880
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide
SMILESCC(N(C)C(=O)C1(C(N)=S)CC1)C(C)(C)C
InChIInChI=1S/C12H22N2OS/c1-8(11(2,3)4)14(5)10(15)12(6-7-12)9(13)16/h8H,6-7H2,1-5H3,(H2,13,16)
InChIKeyAQOIJGJWDZCBFR-UHFFFAOYSA-N
XLogP1.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide (CID 80588880) is 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide is CC(N(C)C(=O)C1(C(N)=S)CC1)C(C)(C)C.
What is the InChIKey of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is AQOIJGJWDZCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-8(11(2,3)4)14(5)10(15)12(6-7-12)9(13)16/h8H,6-7H2,1-5H3,(H2,13,16).
What are the key properties of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide?
1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 242.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 80588880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).