butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate

C15H31N3O2S2 — CID 88816705

IUPACbutan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate
SMILESCCC(C)O/C(=N\C(C)C)NC(=O)N(SC(C)C)SC(C)C
InChIInChI=1S/C15H31N3O2S2/c1-9-13(8)20-14(16-10(2)3)17-15(19)18(21-11(4)5)22-12(6)7/h10-13H,9H2,1-8H3,(H,16,17,19)
InChIKeyOPQLTLCZUMJYGY-UHFFFAOYSA-N
MW349.57 g/mol
LogP4.69
Rot. Bonds7

About butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate

butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate (PubChem CID 88816705) has the molecular formula C15H31N3O2S2 and a molecular weight of 349.57 g/mol. Its IUPAC name is butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate.

Molecular Properties

Compound Namebutan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate
PubChem CID88816705
Molecular FormulaC15H31N3O2S2
Molecular Weight349.57 g/mol
Exact Mass349.19
IUPAC Namebutan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate
SMILESCCC(C)O/C(=N\C(C)C)NC(=O)N(SC(C)C)SC(C)C
InChIInChI=1S/C15H31N3O2S2/c1-9-13(8)20-14(16-10(2)3)17-15(19)18(21-11(4)5)22-12(6)7/h10-13H,9H2,1-8H3,(H,16,17,19)
InChIKeyOPQLTLCZUMJYGY-UHFFFAOYSA-N
XLogP4.69
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate?
The IUPAC name of butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate (CID 88816705) is butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate.
What is the SMILES notation for butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate?
The canonical SMILES for butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate is CCC(C)O/C(=N\C(C)C)NC(=O)N(SC(C)C)SC(C)C.
What is the InChIKey of butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate?
The InChIKey is OPQLTLCZUMJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S2/c1-9-13(8)20-14(16-10(2)3)17-15(19)18(21-11(4)5)22-12(6)7/h10-13H,9H2,1-8H3,(H,16,17,19).
What are the key properties of butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate?
butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate has a molecular weight of 349.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate is sourced from PubChem (CID 88816705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).