3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine

C14H26ClN3O3S2 — CID 177035634

IUPAC3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
SMILESC=S(=O)(NC=O)c1cc(Cl)cs1.CC(=O)C(N)CC(C)C.CN
InChIInChI=1S/C7H15NO.C6H6ClNO2S2.CH5N/c1-5(2)4-7(8)6(3)9;1-12(10,8-4-9)6-2-5(7)3-11-6;1-2/h5,7H,4,8H2,1-3H3;2-4H,1H2,(H,8,9,10);2H2,1H3
InChIKeyXSYMJTGODCSARL-UHFFFAOYSA-N
MW383.97 g/mol
LogP1.66
Rot. Bonds6

About 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine

3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine (PubChem CID 177035634) has the molecular formula C14H26ClN3O3S2 and a molecular weight of 383.97 g/mol. Its IUPAC name is 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine.

Molecular Properties

Compound Name3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
PubChem CID177035634
Molecular FormulaC14H26ClN3O3S2
Molecular Weight383.97 g/mol
Exact Mass383.11
IUPAC Name3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
SMILESC=S(=O)(NC=O)c1cc(Cl)cs1.CC(=O)C(N)CC(C)C.CN
InChIInChI=1S/C7H15NO.C6H6ClNO2S2.CH5N/c1-5(2)4-7(8)6(3)9;1-12(10,8-4-9)6-2-5(7)3-11-6;1-2/h5,7H,4,8H2,1-3H3;2-4H,1H2,(H,8,9,10);2H2,1H3
InChIKeyXSYMJTGODCSARL-UHFFFAOYSA-N
XLogP1.66
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine with MolForge

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Related Compounds

3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane
CID 177035473
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035504
(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide
CID 177035556
[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
CID 177035502
3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
CID 177035694
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035484
2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
CID 177035452
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074
(3R)-3-amino-5-methylhept-6-en-2-one
CID 142093532
2-amino-4-methyl-1-(5-methylthiophen-3-yl)pentan-1-one
CID 116553665

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine?
The IUPAC name of 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine (CID 177035634) is 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine.
What is the SMILES notation for 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine?
The canonical SMILES for 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine is C=S(=O)(NC=O)c1cc(Cl)cs1.CC(=O)C(N)CC(C)C.CN.
What is the InChIKey of 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine?
The InChIKey is XSYMJTGODCSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C6H6ClNO2S2.CH5N/c1-5(2)4-7(8)6(3)9;1-12(10,8-4-9)6-2-5(7)3-11-6;1-2/h5,7H,4,8H2,1-3H3;2-4H,1H2,(H,8,9,10);2H2,1H3.
What are the key properties of 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine?
3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine has a molecular weight of 383.97 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine is sourced from PubChem (CID 177035634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).