methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate

C12H14Cl2N4O3S — CID 21442377

IUPACmethyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NCC)C(=O)NSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4O3S/c1-3-16-11(19)18(10(15)21-2)12(20)17-22-7-4-5-8(13)9(14)6-7/h4-6,15H,3H2,1-2H3,(H,16,19)(H,17,20)/b15-10-
InChIKeyYTLWKJJHJZAUHK-GDNBJRDFSA-N
MW365.24 g/mol
LogP3.32
Rot. Bonds3

About methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate

methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate (PubChem CID 21442377) has the molecular formula C12H14Cl2N4O3S and a molecular weight of 365.24 g/mol. Its IUPAC name is methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate
PubChem CID21442377
Molecular FormulaC12H14Cl2N4O3S
Molecular Weight365.24 g/mol
Exact Mass364.02
IUPAC Namemethyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NCC)C(=O)NSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4O3S/c1-3-16-11(19)18(10(15)21-2)12(20)17-22-7-4-5-8(13)9(14)6-7/h4-6,15H,3H2,1-2H3,(H,16,19)(H,17,20)/b15-10-
InChIKeyYTLWKJJHJZAUHK-GDNBJRDFSA-N
XLogP3.32
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 53.32
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate (CID 21442377) is methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NCC)C(=O)NSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate?
The InChIKey is YTLWKJJHJZAUHK-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H14Cl2N4O3S/c1-3-16-11(19)18(10(15)21-2)12(20)17-22-7-4-5-8(13)9(14)6-7/h4-6,15H,3H2,1-2H3,(H,16,19)(H,17,20)/b15-10-.
What are the key properties of methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate?
methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate has a molecular weight of 365.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).