3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide

C11H19N3O2S — CID 79401014

IUPAC3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCCC(=O)NC1CC1)C(N)=S
InChIInChI=1S/C11H19N3O2S/c1-11(2,9(12)17)10(16)13-6-5-8(15)14-7-3-4-7/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,16)(H,14,15)
InChIKeyXOPKBDNZUANEMO-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.08
Rot. Bonds6

About 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 79401014) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID79401014
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NCCC(=O)NC1CC1)C(N)=S
InChIInChI=1S/C11H19N3O2S/c1-11(2,9(12)17)10(16)13-6-5-8(15)14-7-3-4-7/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,16)(H,14,15)
InChIKeyXOPKBDNZUANEMO-UHFFFAOYSA-N
XLogP0.08
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide
CID 114292411
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
N-[2-[(3-amino-2,2-dimethyl-3-sulfanylidenepropanoyl)amino]ethyl]cyclopropanecarboxamide
CID 113481378
tert-butyl 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106707567
2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-phenylpropanamide
CID 79401075
3-[[2-(tert-butylamino)acetyl]amino]-N-cyclopropylpropanamide
CID 79400913
1-(3-amino-3-sulfanylidenepropyl)-3-cyclopropylurea
CID 62698544
N-[4-[(4-hydroxycyclohexyl)amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 43394652
3-amino-N-[3-(cyclopropylmethoxy)propyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 114098055
3-(carbamoylamino)-N-cyclohexylpropanamide
CID 47116358
N-cyclopropyl-3-[(2,2-difluoroacetyl)amino]propanamide
CID 103515809
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl-methylamino]acetic acid
CID 79400880

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide (CID 79401014) is 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide is CC(C)(C(=O)NCCC(=O)NC1CC1)C(N)=S.
What is the InChIKey of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is XOPKBDNZUANEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-11(2,9(12)17)10(16)13-6-5-8(15)14-7-3-4-7/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,16)(H,14,15).
What are the key properties of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 257.36 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 79401014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).