N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide

C13H16N2OS — CID 62881236

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CC1)C(N)=S
InChIInChI=1S/C13H16N2OS/c1-9(11(14)17)15-12(16)13(7-8-13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,17)(H,15,16)
InChIKeyLGWQWBQZTJDJAY-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.51
Rot. Bonds4

About N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide (PubChem CID 62881236) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide
PubChem CID62881236
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CC1)C(N)=S
InChIInChI=1S/C13H16N2OS/c1-9(11(14)17)15-12(16)13(7-8-13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,17)(H,15,16)
InChIKeyLGWQWBQZTJDJAY-UHFFFAOYSA-N
XLogP1.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 54432657
2-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 43355416
1-acetyl-N-[(2R)-1-amino-1-oxopropan-2-yl]-4-phenylpiperidine-4-carboxamide
CID 97310746
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 103930588
N-[(2S)-1-aminopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 120505049
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
N-pent-4-yn-2-yl-1-phenylcyclopropane-1-carboxamide
CID 115661895
N-(1-hydroxy-4-methylpentan-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 61246338
N-[(1R)-1-(2-methoxyphenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 2539147
N-(1-carbamothioylcyclohexyl)-1-phenylcyclopropane-1-carboxamide
CID 62881411
N-[(1S)-1-(4-cyanophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 33361071
N-(1-aminohexan-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 80698357

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide (CID 62881236) is N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide is CC(NC(=O)C1(c2ccccc2)CC1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide?
The InChIKey is LGWQWBQZTJDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9(11(14)17)15-12(16)13(7-8-13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide has a molecular weight of 248.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 62881236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).