butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate

C14H19ClN4O3S — CID 21442284

IUPACbutyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OCCCC)N(C(=O)NC)C(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN4O3S/c1-3-4-8-22-12(16)19(13(20)17-2)14(21)18-23-11-7-5-6-10(15)9-11/h5-7,9,16H,3-4,8H2,1-2H3,(H,17,20)(H,18,21)/b16-12-
InChIKeySCPIGFRMIXGSLN-VBKFSLOCSA-N
MW358.85 g/mol
LogP3.45
Rot. Bonds5

About butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate

butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate (PubChem CID 21442284) has the molecular formula C14H19ClN4O3S and a molecular weight of 358.85 g/mol. Its IUPAC name is butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namebutyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate
PubChem CID21442284
Molecular FormulaC14H19ClN4O3S
Molecular Weight358.85 g/mol
Exact Mass358.09
IUPAC Namebutyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OCCCC)N(C(=O)NC)C(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C14H19ClN4O3S/c1-3-4-8-22-12(16)19(13(20)17-2)14(21)18-23-11-7-5-6-10(15)9-11/h5-7,9,16H,3-4,8H2,1-2H3,(H,17,20)(H,18,21)/b16-12-
InChIKeySCPIGFRMIXGSLN-VBKFSLOCSA-N
XLogP3.45
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.45
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 butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate?
The IUPAC name of butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate (CID 21442284) is butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate.
What is the SMILES notation for butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate?
The canonical SMILES for butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate is [H]/N=C(\OCCCC)N(C(=O)NC)C(=O)NSc1cccc(Cl)c1.
What is the InChIKey of butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate?
The InChIKey is SCPIGFRMIXGSLN-VBKFSLOCSA-N. The full InChI is InChI=1S/C14H19ClN4O3S/c1-3-4-8-22-12(16)19(13(20)17-2)14(21)18-23-11-7-5-6-10(15)9-11/h5-7,9,16H,3-4,8H2,1-2H3,(H,17,20)(H,18,21)/b16-12-.
What are the key properties of butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate?
butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate has a molecular weight of 358.85 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N-(methylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).