2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide

C15H27N3OS — CID 65471637

IUPAC2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide
SMILESCC(C)C(C(=O)NC1CC2CCCC(C1)N2C)C(N)=S
InChIInChI=1S/C15H27N3OS/c1-9(2)13(14(16)20)15(19)17-10-7-11-5-4-6-12(8-10)18(11)3/h9-13H,4-8H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyDXSBNBBRFBUSCM-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.68
Rot. Bonds4

About 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide

2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide (PubChem CID 65471637) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide
PubChem CID65471637
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide
SMILESCC(C)C(C(=O)NC1CC2CCCC(C1)N2C)C(N)=S
InChIInChI=1S/C15H27N3OS/c1-9(2)13(14(16)20)15(19)17-10-7-11-5-4-6-12(8-10)18(11)3/h9-13H,4-8H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyDXSBNBBRFBUSCM-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 19097464
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
CID 107031276
3-amino-2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propanamide
CID 65471987
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
CID 115662352
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
1-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 115662349
2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
CID 103966863
3-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119892062
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
4-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclohexane-1-carboxamide
CID 65472567
(2R)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 79009025

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide (CID 65471637) is 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide is CC(C)C(C(=O)NC1CC2CCCC(C1)N2C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide?
The InChIKey is DXSBNBBRFBUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-9(2)13(14(16)20)15(19)17-10-7-11-5-4-6-12(8-10)18(11)3/h9-13H,4-8H2,1-3H3,(H2,16,20)(H,17,19).
What are the key properties of 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide?
2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide has a molecular weight of 297.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide is sourced from PubChem (CID 65471637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).