ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate

C10H11N3O4S — CID 134110152

IUPACethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O4S/c1-2-17-10(14)12-9(18)11-7-4-3-5-8(6-7)13(15)16/h3-6H,2H2,1H3,(H2,11,12,14,18)
InChIKeyCTNUPTRJWFDYKQ-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.04
Rot. Bonds3

About ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate

ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate (PubChem CID 134110152) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
PubChem CID134110152
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Nameethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O4S/c1-2-17-10(14)12-9(18)11-7-4-3-5-8(6-7)13(15)16/h3-6H,2H2,1H3,(H2,11,12,14,18)
InChIKeyCTNUPTRJWFDYKQ-UHFFFAOYSA-N
XLogP2.04
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
propyl N-(3-nitrophenyl)carbamate
CID 522989
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
CID 59139809
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate (CID 134110152) is ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate?
The InChIKey is CTNUPTRJWFDYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-2-17-10(14)12-9(18)11-7-4-3-5-8(6-7)13(15)16/h3-6H,2H2,1H3,(H2,11,12,14,18).
What are the key properties of ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate?
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate has a molecular weight of 269.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate is sourced from PubChem (CID 134110152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).