S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate

C14H29N3O2S2 — CID 14948463

IUPACS-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=O)SCCC(CN(C)C)SC(=O)NC(C)C
InChIInChI=1S/C14H29N3O2S2/c1-10(2)15-13(18)20-8-7-12(9-17(5)6)21-14(19)16-11(3)4/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19)
InChIKeyCDOHXILNNSWYCZ-UHFFFAOYSA-N
MW335.54 g/mol
LogP3.01
Rot. Bonds8

About S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate

S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate (PubChem CID 14948463) has the molecular formula C14H29N3O2S2 and a molecular weight of 335.54 g/mol. Its IUPAC name is S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate
PubChem CID14948463
Molecular FormulaC14H29N3O2S2
Molecular Weight335.54 g/mol
Exact Mass335.17
IUPAC NameS-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=O)SCCC(CN(C)C)SC(=O)NC(C)C
InChIInChI=1S/C14H29N3O2S2/c1-10(2)15-13(18)20-8-7-12(9-17(5)6)21-14(19)16-11(3)4/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19)
InChIKeyCDOHXILNNSWYCZ-UHFFFAOYSA-N
XLogP3.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate?
The IUPAC name of S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate (CID 14948463) is S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate?
The canonical SMILES for S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate is CC(C)NC(=O)SCCC(CN(C)C)SC(=O)NC(C)C.
What is the InChIKey of S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate?
The InChIKey is CDOHXILNNSWYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S2/c1-10(2)15-13(18)20-8-7-12(9-17(5)6)21-14(19)16-11(3)4/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19).
What are the key properties of S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate?
S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate has a molecular weight of 335.54 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate is sourced from PubChem (CID 14948463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).