octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate

C17H24Cl2N4O3S — CID 21441930

IUPACoctyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
SMILES[H]/N=C(\OCCCCCCCC)N(C(N)=O)C(=O)NSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N4O3S/c1-2-3-4-5-6-7-10-26-16(21)23(15(20)24)17(25)22-27-12-8-9-13(18)14(19)11-12/h8-9,11,21H,2-7,10H2,1H3,(H2,20,24)(H,22,25)/b21-16-
InChIKeyPVPLQNUFFYHNIM-PGMHBOJBSA-N
MW435.38 g/mol
LogP5.40
Rot. Bonds9

About octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate

octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate (PubChem CID 21441930) has the molecular formula C17H24Cl2N4O3S and a molecular weight of 435.38 g/mol. Its IUPAC name is octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate.

Molecular Properties

Compound Nameoctyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
PubChem CID21441930
Molecular FormulaC17H24Cl2N4O3S
Molecular Weight435.38 g/mol
Exact Mass434.09
IUPAC Nameoctyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
SMILES[H]/N=C(\OCCCCCCCC)N(C(N)=O)C(=O)NSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H24Cl2N4O3S/c1-2-3-4-5-6-7-10-26-16(21)23(15(20)24)17(25)22-27-12-8-9-13(18)14(19)11-12/h8-9,11,21H,2-7,10H2,1H3,(H2,20,24)(H,22,25)/b21-16-
InChIKeyPVPLQNUFFYHNIM-PGMHBOJBSA-N
XLogP5.40
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The IUPAC name of octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate (CID 21441930) is octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate.
What is the SMILES notation for octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The canonical SMILES for octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate is [H]/N=C(\OCCCCCCCC)N(C(N)=O)C(=O)NSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
The InChIKey is PVPLQNUFFYHNIM-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H24Cl2N4O3S/c1-2-3-4-5-6-7-10-26-16(21)23(15(20)24)17(25)22-27-12-8-9-13(18)14(19)11-12/h8-9,11,21H,2-7,10H2,1H3,(H2,20,24)(H,22,25)/b21-16-.
What are the key properties of octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate?
octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate has a molecular weight of 435.38 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-carbamoyl-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate is sourced from PubChem (CID 21441930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).