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

C15H28N2OS — CID 104828379

IUPAC1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCCCCC1)C(C)(C)C
InChIInChI=1S/C15H28N2OS/c1-11(14(2,3)4)17-13(18)15(12(16)19)9-7-5-6-8-10-15/h11H,5-10H2,1-4H3,(H2,16,19)(H,17,18)
InChIKeyXTMRRSVQAMYKCM-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.16
Rot. Bonds3

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

1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide (PubChem CID 104828379) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide
PubChem CID104828379
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCCCCC1)C(C)(C)C
InChIInChI=1S/C15H28N2OS/c1-11(14(2,3)4)17-13(18)15(12(16)19)9-7-5-6-8-10-15/h11H,5-10H2,1-4H3,(H2,16,19)(H,17,18)
InChIKeyXTMRRSVQAMYKCM-UHFFFAOYSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-ethyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61835518
1-carbamothioyl-N-propyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61837233
1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61837617
1-carbamothioyl-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61841790
1-carbamothioyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61843282
1-carbamothioyl-N-(3,3,3-trifluoropropyl)cycloheptane-1-carboxamide
CID 63227338
1-carbamothioyl-N-methyl-N-(3,3,3-trifluoropropyl)cycloheptane-1-carboxamide
CID 65539169
1-(aminomethyl)-N-(4,4,4-trifluorobutan-2-yl)cycloheptane-1-carboxamide
CID 105933088
1-carbamothioyl-N-(4,4,4-trifluorobutan-2-yl)cycloheptane-1-carboxamide
CID 105933749
1-carbamothioyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexane-1-carboxamide
CID 105933753
2-carbamothioyl-2-propyl-N-(4,4,4-trifluorobutan-2-yl)pentanamide
CID 105933759
1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide
CID 106292821

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide (CID 104828379) is 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide is CC(NC(=O)C1(C(N)=S)CCCCCC1)C(C)(C)C.
What is the InChIKey of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide?
The InChIKey is XTMRRSVQAMYKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-11(14(2,3)4)17-13(18)15(12(16)19)9-7-5-6-8-10-15/h11H,5-10H2,1-4H3,(H2,16,19)(H,17,18).
What are the key properties of 1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(3,3-dimethylbutan-2-yl)cycloheptane-1-carboxamide has a molecular weight of 284.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 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)cycloheptane-1-carboxamide is sourced from PubChem (CID 104828379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).