4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide

C12H24N2S — CID 155214517

IUPAC4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide
SMILESC=C(C)NC(CC(C)C)C(=S)NC(C)C
InChIInChI=1S/C12H24N2S/c1-8(2)7-11(13-9(3)4)12(15)14-10(5)6/h8,10-11,13H,3,7H2,1-2,4-6H3,(H,14,15)
InChIKeyNYVDBICJVXFSAK-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.85
Rot. Bonds6

About 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide

4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide (PubChem CID 155214517) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide.

Molecular Properties

Compound Name4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide
PubChem CID155214517
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide
SMILESC=C(C)NC(CC(C)C)C(=S)NC(C)C
InChIInChI=1S/C12H24N2S/c1-8(2)7-11(13-9(3)4)12(15)14-10(5)6/h8,10-11,13H,3,7H2,1-2,4-6H3,(H,14,15)
InChIKeyNYVDBICJVXFSAK-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-prop-1-en-2-ylpropan-2-amine
CID 143917378
(3R)-3,5-dimethylhexane-2-thione
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(3S)-N,2,5-trimethylhex-1-en-3-amine
CID 88572418
2-N-(2-methylpent-1-en-3-yl)-3-N-prop-1-en-2-ylpent-1-ene-2,3-diamine
CID 58987143
1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea
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2,5-dimethyl-N-propylhex-1-en-3-amine
CID 79189953
1-(prop-1-en-2-ylamino)ethylboronic acid
CID 90184391
N,N'-di(propan-2-yl)ethanedithioamide
CID 3032814
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-4-methyl-2-[(4-methyl-3-oxopent-4-enyl)carbamoylamino]pentanoic acid
CID 139803184
N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58841973
4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one
CID 20644504

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide?
The IUPAC name of 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide (CID 155214517) is 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide.
What is the SMILES notation for 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide?
The canonical SMILES for 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide is C=C(C)NC(CC(C)C)C(=S)NC(C)C.
What is the InChIKey of 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide?
The InChIKey is NYVDBICJVXFSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-8(2)7-11(13-9(3)4)12(15)14-10(5)6/h8,10-11,13H,3,7H2,1-2,4-6H3,(H,14,15).
What are the key properties of 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide?
4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide has a molecular weight of 228.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-propan-2-yl-2-(prop-1-en-2-ylamino)pentanethioamide is sourced from PubChem (CID 155214517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).