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

C11H13N3O3S — CID 85374062

IUPACbenzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
SMILESCSC(N)=NC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C11H13N3O3S/c1-18-9(12)13-10(15)14-11(16)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,12,13,14,15,16)
InChIKeyKKLHLJKIBXPOGH-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.71
Rot. Bonds2

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

benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate (PubChem CID 85374062) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
PubChem CID85374062
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namebenzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
SMILESCSC(N)=NC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C11H13N3O3S/c1-18-9(12)13-10(15)14-11(16)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,12,13,14,15,16)
InChIKeyKKLHLJKIBXPOGH-UHFFFAOYSA-N
XLogP1.71
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate
CID 86755687
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
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benzyl N-carbamothioylcarbamate
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benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
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benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
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
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benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate?
The IUPAC name of benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate (CID 85374062) is benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate.
What is the SMILES notation for benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate?
The canonical SMILES for benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate is CSC(N)=NC(=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate?
The InChIKey is KKLHLJKIBXPOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-18-9(12)13-10(15)14-11(16)17-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,12,13,14,15,16).
What are the key properties of benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate?
benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate has a molecular weight of 267.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate is sourced from PubChem (CID 85374062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).