butyl N-[benzamido(methylsulfanyl)methylidene]carbamate

C14H18N2O3S — CID 57037267

IUPACbutyl N-[benzamido(methylsulfanyl)methylidene]carbamate
SMILESCCCCOC(=O)N=C(NC(=O)c1ccccc1)SC
InChIInChI=1S/C14H18N2O3S/c1-3-4-10-19-14(18)16-13(20-2)15-12(17)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16,17,18)
InChIKeyKIWQMAPTESUWLP-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.07
Rot. Bonds4

About butyl N-[benzamido(methylsulfanyl)methylidene]carbamate

butyl N-[benzamido(methylsulfanyl)methylidene]carbamate (PubChem CID 57037267) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is butyl N-[benzamido(methylsulfanyl)methylidene]carbamate.

Molecular Properties

Compound Namebutyl N-[benzamido(methylsulfanyl)methylidene]carbamate
PubChem CID57037267
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namebutyl N-[benzamido(methylsulfanyl)methylidene]carbamate
SMILESCCCCOC(=O)N=C(NC(=O)c1ccccc1)SC
InChIInChI=1S/C14H18N2O3S/c1-3-4-10-19-14(18)16-13(20-2)15-12(17)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16,17,18)
InChIKeyKIWQMAPTESUWLP-UHFFFAOYSA-N
XLogP3.07
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
(111C)butyl benzoate
CID 11994383
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
benzoic acid;butyl acetate
CID 67420594
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
CID 134892189
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
benzoyl benzoate;butyl acetate
CID 174908131
N-oct-2-en-3-ylbenzamide
CID 69089961

Frequently Asked Questions

What is the IUPAC name of butyl N-[benzamido(methylsulfanyl)methylidene]carbamate?
The IUPAC name of butyl N-[benzamido(methylsulfanyl)methylidene]carbamate (CID 57037267) is butyl N-[benzamido(methylsulfanyl)methylidene]carbamate.
What is the SMILES notation for butyl N-[benzamido(methylsulfanyl)methylidene]carbamate?
The canonical SMILES for butyl N-[benzamido(methylsulfanyl)methylidene]carbamate is CCCCOC(=O)N=C(NC(=O)c1ccccc1)SC.
What is the InChIKey of butyl N-[benzamido(methylsulfanyl)methylidene]carbamate?
The InChIKey is KIWQMAPTESUWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-4-10-19-14(18)16-13(20-2)15-12(17)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16,17,18).
What are the key properties of butyl N-[benzamido(methylsulfanyl)methylidene]carbamate?
butyl N-[benzamido(methylsulfanyl)methylidene]carbamate has a molecular weight of 294.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[benzamido(methylsulfanyl)methylidene]carbamate is sourced from PubChem (CID 57037267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).