[ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid

C10H22N2OS — CID 166843009

IUPAC[ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid
SMILESCCCN(CN(CC)C(C)C)C(=O)S
InChIInChI=1S/C10H22N2OS/c1-5-7-12(10(13)14)8-11(6-2)9(3)4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeySREDGJVVKJVVHM-UHFFFAOYSA-N
MW218.37 g/mol
LogP2.44
Rot. Bonds6

About [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid

[ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid (PubChem CID 166843009) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid.

Molecular Properties

Compound Name[ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid
PubChem CID166843009
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name[ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid
SMILESCCCN(CN(CC)C(C)C)C(=O)S
InChIInChI=1S/C10H22N2OS/c1-5-7-12(10(13)14)8-11(6-2)9(3)4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeySREDGJVVKJVVHM-UHFFFAOYSA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
CID 173333839
2-[ethyl(propan-2-yl)amino]acetamide
CID 22371770
CID 172733213
CID 172733213
copper;diethylcarbamothioic S-acid
CID 175552190
(2S)-2-(diethylamino)propanethioic S-acid
CID 129068089
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
butyl(2-methylpropyl)carbamothioic S-acid
CID 88753781
N-ethyl-3-methyl-N-propyl-2-sulfanylbutanamide
CID 107022405
1-[propan-2-yl(propyl)amino]propan-2-one
CID 43795396
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
methyl 2-[[2-(dipropylamino)-2-oxoethyl]-propan-2-ylamino]acetate
CID 62027203
lithium N,N-dipropylacetamide
CID 10997201

Frequently Asked Questions

What is the IUPAC name of [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid?
The IUPAC name of [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid (CID 166843009) is [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid.
What is the SMILES notation for [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid?
The canonical SMILES for [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid is CCCN(CN(CC)C(C)C)C(=O)S.
What is the InChIKey of [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid?
The InChIKey is SREDGJVVKJVVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-5-7-12(10(13)14)8-11(6-2)9(3)4/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid?
[ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid has a molecular weight of 218.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(propan-2-yl)amino]methyl-propylcarbamothioic S-acid is sourced from PubChem (CID 166843009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).