ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate

C16H23ClN4O3S — CID 173453527

IUPACethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H23ClN4O3S/c1-6-24-16(18-14(22)20(4)5)21(11(2)3)15(23)19-25-13-9-7-8-12(17)10-13/h7-11H,6H2,1-5H3,(H,19,23)
InChIKeyMTYQYBUIYNIFDX-UHFFFAOYSA-N
MW386.91 g/mol
LogP3.84
Rot. Bonds4

About ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate

ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (PubChem CID 173453527) has the molecular formula C16H23ClN4O3S and a molecular weight of 386.91 g/mol. Its IUPAC name is ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.

Molecular Properties

Compound Nameethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
PubChem CID173453527
Molecular FormulaC16H23ClN4O3S
Molecular Weight386.91 g/mol
Exact Mass386.12
IUPAC Nameethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H23ClN4O3S/c1-6-24-16(18-14(22)20(4)5)21(11(2)3)15(23)19-25-13-9-7-8-12(17)10-13/h7-11H,6H2,1-5H3,(H,19,23)
InChIKeyMTYQYBUIYNIFDX-UHFFFAOYSA-N
XLogP3.84
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The IUPAC name of ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (CID 173453527) is ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.
What is the SMILES notation for ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The canonical SMILES for ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is CCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C.
What is the InChIKey of ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The InChIKey is MTYQYBUIYNIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3S/c1-6-24-16(18-14(22)20(4)5)21(11(2)3)15(23)19-25-13-9-7-8-12(17)10-13/h7-11H,6H2,1-5H3,(H,19,23).
What are the key properties of ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate has a molecular weight of 386.91 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is sourced from PubChem (CID 173453527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).