(4-methyl-3-oxopentyl)carbamodithioic acid

C7H13NOS2 — CID 163434682

IUPAC(4-methyl-3-oxopentyl)carbamodithioic acid
SMILESCC(C)C(=O)CCNC(=S)S
InChIInChI=1S/C7H13NOS2/c1-5(2)6(9)3-4-8-7(10)11/h5H,3-4H2,1-2H3,(H2,8,10,11)
InChIKeyATLKAGFPJNIRPW-UHFFFAOYSA-N
MW191.32 g/mol
LogP1.41
Rot. Bonds4

About (4-methyl-3-oxopentyl)carbamodithioic acid

(4-methyl-3-oxopentyl)carbamodithioic acid (PubChem CID 163434682) has the molecular formula C7H13NOS2 and a molecular weight of 191.32 g/mol. Its IUPAC name is (4-methyl-3-oxopentyl)carbamodithioic acid.

Molecular Properties

Compound Name(4-methyl-3-oxopentyl)carbamodithioic acid
PubChem CID163434682
Molecular FormulaC7H13NOS2
Molecular Weight191.32 g/mol
Exact Mass191.04
IUPAC Name(4-methyl-3-oxopentyl)carbamodithioic acid
SMILESCC(C)C(=O)CCNC(=S)S
InChIInChI=1S/C7H13NOS2/c1-5(2)6(9)3-4-8-7(10)11/h5H,3-4H2,1-2H3,(H2,8,10,11)
InChIKeyATLKAGFPJNIRPW-UHFFFAOYSA-N
XLogP1.41
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-3-oxopentyl)acetamide
CID 20600831
(6-methyl-5-oxoheptyl)carbamothioic S-acid
CID 138728799
N-(4-methyl-3-oxopentyl)acetamide;molecular hydrogen
CID 144886744
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
3-methyl-N-(4-methyl-3-oxopentyl)butanamide
CID 153392843
2-methyl-1-(4-methyl-3-oxopentyl)guanidine
CID 58774105
4-methyl-1-(3-methylbutylamino)pentan-3-one
CID 169289840
CID 168891701
CID 168891701
2-(dithiocarboxyamino)ethylcarbamodithioic acid;(methyldisulfanyl)methane
CID 158207882
2-(methylamino)ethylcarbamodithioic acid
CID 90890805
2-(dithiocarboxyamino)ethylcarbamodithioic acid;phosphoric acid
CID 172780597
4-methyl-1-(methylsulfanylmethylamino)pentan-3-one
CID 139518847

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopentyl)carbamodithioic acid?
The IUPAC name of (4-methyl-3-oxopentyl)carbamodithioic acid (CID 163434682) is (4-methyl-3-oxopentyl)carbamodithioic acid.
What is the SMILES notation for (4-methyl-3-oxopentyl)carbamodithioic acid?
The canonical SMILES for (4-methyl-3-oxopentyl)carbamodithioic acid is CC(C)C(=O)CCNC(=S)S.
What is the InChIKey of (4-methyl-3-oxopentyl)carbamodithioic acid?
The InChIKey is ATLKAGFPJNIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS2/c1-5(2)6(9)3-4-8-7(10)11/h5H,3-4H2,1-2H3,(H2,8,10,11).
What are the key properties of (4-methyl-3-oxopentyl)carbamodithioic acid?
(4-methyl-3-oxopentyl)carbamodithioic acid has a molecular weight of 191.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopentyl)carbamodithioic acid is sourced from PubChem (CID 163434682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).