methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate

C20H31ClN4O3S — CID 173453249

IUPACmethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate
SMILESCCCCN(CCCC)C(=O)N=C(OC)N(CC)C(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C20H31ClN4O3S/c1-5-8-13-24(14-9-6-2)18(26)22-20(28-4)25(7-3)19(27)23-29-17-12-10-11-16(21)15-17/h10-12,15H,5-9,13-14H2,1-4H3,(H,23,27)
InChIKeyZGDAJRJHOYOGLA-UHFFFAOYSA-N
MW443.01 g/mol
LogP5.40
Rot. Bonds9

About methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate

methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate (PubChem CID 173453249) has the molecular formula C20H31ClN4O3S and a molecular weight of 443.01 g/mol. Its IUPAC name is methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate.

Molecular Properties

Compound Namemethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate
PubChem CID173453249
Molecular FormulaC20H31ClN4O3S
Molecular Weight443.01 g/mol
Exact Mass442.18
IUPAC Namemethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate
SMILESCCCCN(CCCC)C(=O)N=C(OC)N(CC)C(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C20H31ClN4O3S/c1-5-8-13-24(14-9-6-2)18(26)22-20(28-4)25(7-3)19(27)23-29-17-12-10-11-16(21)15-17/h10-12,15H,5-9,13-14H2,1-4H3,(H,23,27)
InChIKeyZGDAJRJHOYOGLA-UHFFFAOYSA-N
XLogP5.40
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.40
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 methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate?
The IUPAC name of methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate (CID 173453249) is methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate.
What is the SMILES notation for methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate?
The canonical SMILES for methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate is CCCCN(CCCC)C(=O)N=C(OC)N(CC)C(=O)NSc1cccc(Cl)c1.
What is the InChIKey of methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate?
The InChIKey is ZGDAJRJHOYOGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3S/c1-5-8-13-24(14-9-6-2)18(26)22-20(28-4)25(7-3)19(27)23-29-17-12-10-11-16(21)15-17/h10-12,15H,5-9,13-14H2,1-4H3,(H,23,27).
What are the key properties of methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate?
methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate has a molecular weight of 443.01 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate is sourced from PubChem (CID 173453249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).