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

C18H26Cl2N4O3S — CID 21442054

IUPACmethyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(CCCC)CCCC
InChIInChI=1S/C18H26Cl2N4O3S/c1-4-6-10-23(11-7-5-2)18(26)24(16(21)27-3)17(25)22-28-13-8-9-14(19)15(20)12-13/h8-9,12,21H,4-7,10-11H2,1-3H3,(H,22,25)/b21-16-
InChIKeyIVCOYISNLIUNOT-PGMHBOJBSA-N
MW449.40 g/mol
LogP5.62
Rot. Bonds8

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

methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate (PubChem CID 21442054) has the molecular formula C18H26Cl2N4O3S and a molecular weight of 449.40 g/mol. Its IUPAC name is methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate.

Molecular Properties

Compound Namemethyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
PubChem CID21442054
Molecular FormulaC18H26Cl2N4O3S
Molecular Weight449.40 g/mol
Exact Mass448.11
IUPAC Namemethyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(CCCC)CCCC
InChIInChI=1S/C18H26Cl2N4O3S/c1-4-6-10-23(11-7-5-2)18(26)24(16(21)27-3)17(25)22-28-13-8-9-14(19)15(20)12-13/h8-9,12,21H,4-7,10-11H2,1-3H3,(H,22,25)/b21-16-
InChIKeyIVCOYISNLIUNOT-PGMHBOJBSA-N
XLogP5.62
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.62
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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Related Compounds

methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(dimethylcarbamoyl)carbamimidate
CID 21442023
methyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N-(ethylcarbamoyl)carbamimidate
CID 21442377
methyl N'-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
CID 173453202
butan-2-yl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453217
butyl N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-ethylcarbamimidate
CID 173453242
methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate
CID 173453249
(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-propan-2-ylazanium
CID 21441943
(3-chlorophenyl)sulfanylcarbamoyl-(dibutylcarbamoyl)-ethyl-(C-methoxycarbonimidoyl)azanium
CID 21441958
(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-(C-methoxycarbonimidoyl)-propan-2-ylazanium
CID 21441969
(3-chlorophenyl)sulfanylcarbamoyl-(dimethylcarbamoyl)-propan-2-yl-(C-propoxycarbonimidoyl)azanium
CID 21442000
(C-butoxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(dimethylcarbamoyl)-ethylazanium
CID 21442089
(C-butan-2-yloxycarbonimidoyl)-[(3,4-dichlorophenyl)sulfanylcarbamoyl]-(diethylcarbamoyl)-propan-2-ylazanium
CID 21442111

Frequently Asked Questions

What is the IUPAC name of methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The IUPAC name of methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate (CID 21442054) is methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate.
What is the SMILES notation for methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The canonical SMILES for methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate is [H]/N=C(\OC)N(C(=O)NSc1ccc(Cl)c(Cl)c1)C(=O)N(CCCC)CCCC.
What is the InChIKey of methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The InChIKey is IVCOYISNLIUNOT-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H26Cl2N4O3S/c1-4-6-10-23(11-7-5-2)18(26)24(16(21)27-3)17(25)22-28-13-8-9-14(19)15(20)12-13/h8-9,12,21H,4-7,10-11H2,1-3H3,(H,22,25)/b21-16-.
What are the key properties of methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate has a molecular weight of 449.40 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate is sourced from PubChem (CID 21442054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).