N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

C13H23N3O4S — CID 74661754

IUPACN-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)NC1CC1
InChIInChI=1S/C13H23N3O4S/c1-8(2)11(12(17)14-9-3-4-9)16-13(18)15-10-5-6-21(19,20)7-10/h8-11H,3-7H2,1-2H3,(H,14,17)(H2,15,16,18)
InChIKeyRCLGCGNTVYRAJD-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.22
Rot. Bonds5

About N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (PubChem CID 74661754) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
PubChem CID74661754
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC NameN-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)NC1CC1
InChIInChI=1S/C13H23N3O4S/c1-8(2)11(12(17)14-9-3-4-9)16-13(18)15-10-5-6-21(19,20)7-10/h8-11H,3-7H2,1-2H3,(H,14,17)(H2,15,16,18)
InChIKeyRCLGCGNTVYRAJD-UHFFFAOYSA-N
XLogP-0.22
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The IUPAC name of N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (CID 74661754) is N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The canonical SMILES for N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is CC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The InChIKey is RCLGCGNTVYRAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-8(2)11(12(17)14-9-3-4-9)16-13(18)15-10-5-6-21(19,20)7-10/h8-11H,3-7H2,1-2H3,(H,14,17)(H2,15,16,18).
What are the key properties of N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide has a molecular weight of 317.41 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 74661754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).