N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide

C15H27N3O3S2 — CID 43076138

IUPACN-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide
SMILESCC1CCCCC1NC(=S)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O3S2/c1-11-4-2-3-5-13(11)18-15(22)16-8-6-14(19)17-12-7-9-23(20,21)10-12/h11-13H,2-10H2,1H3,(H,17,19)(H2,16,18,22)
InChIKeyFROMGDAADIDAQU-UHFFFAOYSA-N
MW361.53 g/mol
LogP0.72
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide (PubChem CID 43076138) has the molecular formula C15H27N3O3S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide
PubChem CID43076138
Molecular FormulaC15H27N3O3S2
Molecular Weight361.53 g/mol
Exact Mass361.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide
SMILESCC1CCCCC1NC(=S)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O3S2/c1-11-4-2-3-5-13(11)18-15(22)16-8-6-14(19)17-12-7-9-23(20,21)10-12/h11-13H,2-10H2,1H3,(H,17,19)(H2,16,18,22)
InChIKeyFROMGDAADIDAQU-UHFFFAOYSA-N
XLogP0.72
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexanecarbonyl-3-(1,1-dioxo-1lambda6-thiolan-3-yl)thiourea
CID 18281578
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546177
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178
3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 43076143
3-(cyclohexylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 43076173
1-(1,1-Dioxothiolan-3-yl)-3-(2-methylcyclohexyl)urea
CID 47133787
N-[(2-aminocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 64905632
N-[2-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 65828011
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-1,1-dioxothiolane-3-carboxamide
CID 65841621
N-[2-(aminomethyl)cyclohexyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 65850417
N-[2-(aminomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide
CID 65851411
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 78814060

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide (CID 43076138) is N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide is CC1CCCCC1NC(=S)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide?
The InChIKey is FROMGDAADIDAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S2/c1-11-4-2-3-5-13(11)18-15(22)16-8-6-14(19)17-12-7-9-23(20,21)10-12/h11-13H,2-10H2,1H3,(H,17,19)(H2,16,18,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide has a molecular weight of 361.53 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide is sourced from PubChem (CID 43076138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).