benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate

C11H14N4O3S — CID 86755687

IUPACbenzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate
SMILESCSC(N)=NNC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C11H14N4O3S/c1-19-9(12)14-15-10(16)13-11(17)18-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,14)(H2,13,15,16,17)
InChIKeyQYUZZVFTYVMMJY-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.22
Rot. Bonds3

About benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate

benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate (PubChem CID 86755687) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate
PubChem CID86755687
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Namebenzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate
SMILESCSC(N)=NNC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C11H14N4O3S/c1-19-9(12)14-15-10(16)13-11(17)18-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,14)(H2,13,15,16,17)
InChIKeyQYUZZVFTYVMMJY-UHFFFAOYSA-N
XLogP1.22
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
benzyl N-carbamothioylcarbamate
CID 23366039
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CID 15663847
benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
CID 140974987
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
benzyl N-(carbamoylamino)carbamate
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benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate?
The IUPAC name of benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate (CID 86755687) is benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate.
What is the SMILES notation for benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate?
The canonical SMILES for benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate is CSC(N)=NNC(=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate?
The InChIKey is QYUZZVFTYVMMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-19-9(12)14-15-10(16)13-11(17)18-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,14)(H2,13,15,16,17).
What are the key properties of benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate?
benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate has a molecular weight of 282.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate is sourced from PubChem (CID 86755687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).