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

C17H25ClN4O3S — CID 173453440

IUPACpropyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCCCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C17H25ClN4O3S/c1-6-10-25-17(19-15(23)21(4)5)22(12(2)3)16(24)20-26-14-9-7-8-13(18)11-14/h7-9,11-12H,6,10H2,1-5H3,(H,20,24)
InChIKeyXXNOCTUMEJWNPA-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.23
Rot. Bonds5

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

propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (PubChem CID 173453440) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.

Molecular Properties

Compound Namepropyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
PubChem CID173453440
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Namepropyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
SMILESCCCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C17H25ClN4O3S/c1-6-10-25-17(19-15(23)21(4)5)22(12(2)3)16(24)20-26-14-9-7-8-13(18)11-14/h7-9,11-12H,6,10H2,1-5H3,(H,20,24)
InChIKeyXXNOCTUMEJWNPA-UHFFFAOYSA-N
XLogP4.23
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.23
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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Related Compounds

ethyl N-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
CID 173453197
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-butan-2-yl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
CID 173453247
methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dibutylcarbamoyl)-N-ethylcarbamimidate
CID 173453249
cyclohexyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-methylcarbamimidate
CID 173453276
propan-2-yl N-butyl-N-[(3,5-dichlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
CID 173453363
methyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453386
ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453527
(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

Frequently Asked Questions

What is the IUPAC name of propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The IUPAC name of propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate (CID 173453440) is propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate.
What is the SMILES notation for propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The canonical SMILES for propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is CCCOC(=NC(=O)N(C)C)N(C(=O)NSc1cccc(Cl)c1)C(C)C.
What is the InChIKey of propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
The InChIKey is XXNOCTUMEJWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3S/c1-6-10-25-17(19-15(23)21(4)5)22(12(2)3)16(24)20-26-14-9-7-8-13(18)11-14/h7-9,11-12H,6,10H2,1-5H3,(H,20,24).
What are the key properties of propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate?
propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate has a molecular weight of 400.93 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate is sourced from PubChem (CID 173453440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).