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

C12H14Cl2N4O3S — CID 21442023

IUPACmethyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C12H14Cl2N4O3S/c1-17(2)12(20)18(10(15)21-3)11(19)16-22-7-4-5-8(13)9(14)6-7/h4-6,15H,1-3H3,(H,16,19)/b15-10-
InChIKeyBQQLTTSEYCJZJH-GDNBJRDFSA-N
MW365.24 g/mol
LogP3.27
Rot. Bonds2

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

methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate (PubChem CID 21442023) 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-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate
PubChem CID21442023
Molecular FormulaC12H14Cl2N4O3S
Molecular Weight365.24 g/mol
Exact Mass364.02
IUPAC Namemethyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C12H14Cl2N4O3S/c1-17(2)12(20)18(10(15)21-3)11(19)16-22-7-4-5-8(13)9(14)6-7/h4-6,15H,1-3H3,(H,16,19)/b15-10-
InChIKeyBQQLTTSEYCJZJH-GDNBJRDFSA-N
XLogP3.27
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate (CID 21442023) is methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(C)C.
What is the InChIKey of methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate?
The InChIKey is BQQLTTSEYCJZJH-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H14Cl2N4O3S/c1-17(2)12(20)18(10(15)21-3)11(19)16-22-7-4-5-8(13)9(14)6-7/h4-6,15H,1-3H3,(H,16,19)/b15-10-.
What are the key properties of methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate?
methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate has a molecular weight of 365.24 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).