ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate

C15H18ClN5O4S — CID 169363347

IUPACethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1/N=C(/NC#N)SC
InChIInChI=1S/C15H18ClN5O4S/c1-5-25-15(23)21-20-13(22)11-8(2)9(16)6-10(24-3)12(11)19-14(26-4)18-7-17/h6H,5H2,1-4H3,(H,18,19)(H,20,22)(H,21,23)
InChIKeyFOSBJCJJVGVYDV-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.47
Rot. Bonds4

About ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate

ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate (PubChem CID 169363347) has the molecular formula C15H18ClN5O4S and a molecular weight of 399.86 g/mol. Its IUPAC name is ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
PubChem CID169363347
Molecular FormulaC15H18ClN5O4S
Molecular Weight399.86 g/mol
Exact Mass399.08
IUPAC Nameethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1/N=C(/NC#N)SC
InChIInChI=1S/C15H18ClN5O4S/c1-5-25-15(23)21-20-13(22)11-8(2)9(16)6-10(24-3)12(11)19-14(26-4)18-7-17/h6H,5H2,1-4H3,(H,18,19)(H,20,22)(H,21,23)
InChIKeyFOSBJCJJVGVYDV-UHFFFAOYSA-N
XLogP2.47
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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

ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate
CID 169340537
ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
CID 168639486
methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
CID 169363373
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
CID 169363544
methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
CID 169360361
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169360734
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The IUPAC name of ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate (CID 169363347) is ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The canonical SMILES for ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate is CCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1/N=C(/NC#N)SC.
What is the InChIKey of ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The InChIKey is FOSBJCJJVGVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O4S/c1-5-25-15(23)21-20-13(22)11-8(2)9(16)6-10(24-3)12(11)19-14(26-4)18-7-17/h6H,5H2,1-4H3,(H,18,19)(H,20,22)(H,21,23).
What are the key properties of ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate has a molecular weight of 399.86 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate is sourced from PubChem (CID 169363347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).