N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide

C10H18N4OS2 — CID 10265379

IUPACN-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
SMILESCSCC(NC(=S)NC(C)C)C(=O)NCC#N
InChIInChI=1S/C10H18N4OS2/c1-7(2)13-10(16)14-8(6-17-3)9(15)12-5-4-11/h7-8H,5-6H2,1-3H3,(H,12,15)(H2,13,14,16)
InChIKeyYRVQWPICFLWCNL-UHFFFAOYSA-N
MW274.42 g/mol
LogP0.23
Rot. Bonds6

About N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide

N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide (PubChem CID 10265379) has the molecular formula C10H18N4OS2 and a molecular weight of 274.42 g/mol. Its IUPAC name is N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
PubChem CID10265379
Molecular FormulaC10H18N4OS2
Molecular Weight274.42 g/mol
Exact Mass274.09
IUPAC NameN-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
SMILESCSCC(NC(=S)NC(C)C)C(=O)NCC#N
InChIInChI=1S/C10H18N4OS2/c1-7(2)13-10(16)14-8(6-17-3)9(15)12-5-4-11/h7-8H,5-6H2,1-3H3,(H,12,15)(H2,13,14,16)
InChIKeyYRVQWPICFLWCNL-UHFFFAOYSA-N
XLogP0.23
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.42
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
The IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide (CID 10265379) is N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide is CSCC(NC(=S)NC(C)C)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
The InChIKey is YRVQWPICFLWCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS2/c1-7(2)13-10(16)14-8(6-17-3)9(15)12-5-4-11/h7-8H,5-6H2,1-3H3,(H,12,15)(H2,13,14,16).
What are the key properties of N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide?
N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide has a molecular weight of 274.42 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide is sourced from PubChem (CID 10265379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).