propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate

C17H35N3O2S2 — CID 88816144

IUPACpropan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate
SMILESCCCC/N=C(/NC(=O)N(SCCCC)SCCCC)OC(C)C
InChIInChI=1S/C17H35N3O2S2/c1-6-9-12-18-16(22-15(4)5)19-17(21)20(23-13-10-7-2)24-14-11-8-3/h15H,6-14H2,1-5H3,(H,18,19,21)
InChIKeyFRFQIDKQWLATLQ-UHFFFAOYSA-N
MW377.62 g/mol
LogP5.48
Rot. Bonds12

About propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate

propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate (PubChem CID 88816144) has the molecular formula C17H35N3O2S2 and a molecular weight of 377.62 g/mol. Its IUPAC name is propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate.

Molecular Properties

Compound Namepropan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate
PubChem CID88816144
Molecular FormulaC17H35N3O2S2
Molecular Weight377.62 g/mol
Exact Mass377.22
IUPAC Namepropan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate
SMILESCCCC/N=C(/NC(=O)N(SCCCC)SCCCC)OC(C)C
InChIInChI=1S/C17H35N3O2S2/c1-6-9-12-18-16(22-15(4)5)19-17(21)20(23-13-10-7-2)24-14-11-8-3/h15H,6-14H2,1-5H3,(H,18,19,21)
InChIKeyFRFQIDKQWLATLQ-UHFFFAOYSA-N
XLogP5.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
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 propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate?
The IUPAC name of propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate (CID 88816144) is propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate.
What is the SMILES notation for propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate?
The canonical SMILES for propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate is CCCC/N=C(/NC(=O)N(SCCCC)SCCCC)OC(C)C.
What is the InChIKey of propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate?
The InChIKey is FRFQIDKQWLATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2S2/c1-6-9-12-18-16(22-15(4)5)19-17(21)20(23-13-10-7-2)24-14-11-8-3/h15H,6-14H2,1-5H3,(H,18,19,21).
What are the key properties of propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate?
propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate has a molecular weight of 377.62 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate is sourced from PubChem (CID 88816144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).