4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one

C18H37N3O3S2 — CID 160866076

IUPAC4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one
SMILESCC(C)NC(CS)C(=O)C(C)C.CC(C)NC(CSN=O)C(=O)C(C)C
InChIInChI=1S/C9H18N2O2S.C9H19NOS/c1-6(2)9(12)8(5-14-11-13)10-7(3)4;1-6(2)9(11)8(5-12)10-7(3)4/h6-8,10H,5H2,1-4H3;6-8,10,12H,5H2,1-4H3
InChIKeySLDCYHGDWOVTQV-UHFFFAOYSA-N
MW407.65 g/mol
LogP3.50
Rot. Bonds12

About 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one

4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one (PubChem CID 160866076) has the molecular formula C18H37N3O3S2 and a molecular weight of 407.65 g/mol. Its IUPAC name is 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one.

Molecular Properties

Compound Name4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one
PubChem CID160866076
Molecular FormulaC18H37N3O3S2
Molecular Weight407.65 g/mol
Exact Mass407.23
IUPAC Name4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one
SMILESCC(C)NC(CS)C(=O)C(C)C.CC(C)NC(CSN=O)C(=O)C(C)C
InChIInChI=1S/C9H18N2O2S.C9H19NOS/c1-6(2)9(12)8(5-14-11-13)10-7(3)4;1-6(2)9(11)8(5-12)10-7(3)4/h6-8,10H,5H2,1-4H3;6-8,10,12H,5H2,1-4H3
InChIKeySLDCYHGDWOVTQV-UHFFFAOYSA-N
XLogP3.50
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one
CID 153483295
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
CID 88817715
2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
CID 134511435
N-methyl-2-(methylamino)-3-nitrososulfanylpropanamide
CID 123221245
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
(2R)-2-acetamido-N-methyl-3-nitrososulfanylpropanamide
CID 89275978
2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
CID 126570715
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
amino 2-acetamido-3-nitrososulfanylpropanoate
CID 142714274

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one?
The IUPAC name of 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one (CID 160866076) is 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one.
What is the SMILES notation for 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one?
The canonical SMILES for 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one is CC(C)NC(CS)C(=O)C(C)C.CC(C)NC(CSN=O)C(=O)C(C)C.
What is the InChIKey of 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one?
The InChIKey is SLDCYHGDWOVTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.C9H19NOS/c1-6(2)9(12)8(5-14-11-13)10-7(3)4;1-6(2)9(11)8(5-12)10-7(3)4/h6-8,10H,5H2,1-4H3;6-8,10,12H,5H2,1-4H3.
What are the key properties of 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one?
4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one has a molecular weight of 407.65 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one is sourced from PubChem (CID 160866076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).