1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate

C14H19ClN2O2S — CID 123527073

IUPAC1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate
SMILESCC(=S)C(NC(=O)OC(C)c1ccccc1Cl)C(C)N
InChIInChI=1S/C14H19ClN2O2S/c1-8(16)13(10(3)20)17-14(18)19-9(2)11-6-4-5-7-12(11)15/h4-9,13H,16H2,1-3H3,(H,17,18)
InChIKeyQBMHUKSIGONUIE-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.23
Rot. Bonds5

About 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate

1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate (PubChem CID 123527073) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate
PubChem CID123527073
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate
SMILESCC(=S)C(NC(=O)OC(C)c1ccccc1Cl)C(C)N
InChIInChI=1S/C14H19ClN2O2S/c1-8(16)13(10(3)20)17-14(18)19-9(2)11-6-4-5-7-12(11)15/h4-9,13H,16H2,1-3H3,(H,17,18)
InChIKeyQBMHUKSIGONUIE-UHFFFAOYSA-N
XLogP3.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
[(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane
CID 144534242
[(1S)-1-(2-chlorophenyl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570838
[1-(2-chlorophenyl)-2-hydroxypropyl] N-propan-2-ylcarbamate
CID 56596269
[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568605
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
2-amino-N-[(1R)-1-(2-chlorophenyl)ethyl]propanamide
CID 81378427
[2-carbamoyloxy-1-(2-chlorophenyl)propyl]carbamic acid
CID 175407136
[(1R)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] N-propan-2-ylcarbamate
CID 144705888
(2S)-2-amino-N-[1-(2-chlorophenyl)ethyl]-3-methylpentanamide
CID 61258252
4-amino-4-(2-chlorophenyl)butan-2-one
CID 134204644

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate (CID 123527073) is 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate is CC(=S)C(NC(=O)OC(C)c1ccccc1Cl)C(C)N.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate?
The InChIKey is QBMHUKSIGONUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-8(16)13(10(3)20)17-14(18)19-9(2)11-6-4-5-7-12(11)15/h4-9,13H,16H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate?
1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate has a molecular weight of 314.84 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate is sourced from PubChem (CID 123527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).