3-(methylcarbamothioylamino)butanamide

C6H13N3OS — CID 116510284

IUPAC3-(methylcarbamothioylamino)butanamide
SMILESCNC(=S)NC(C)CC(N)=O
InChIInChI=1S/C6H13N3OS/c1-4(3-5(7)10)9-6(11)8-2/h4H,3H2,1-2H3,(H2,7,10)(H2,8,9,11)
InChIKeyASFJNLCYUIXDLJ-UHFFFAOYSA-N
MW175.26 g/mol
LogP-0.66
Rot. Bonds3

About 3-(methylcarbamothioylamino)butanamide

3-(methylcarbamothioylamino)butanamide (PubChem CID 116510284) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is 3-(methylcarbamothioylamino)butanamide.

Molecular Properties

Compound Name3-(methylcarbamothioylamino)butanamide
PubChem CID116510284
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name3-(methylcarbamothioylamino)butanamide
SMILESCNC(=S)NC(C)CC(N)=O
InChIInChI=1S/C6H13N3OS/c1-4(3-5(7)10)9-6(11)8-2/h4H,3H2,1-2H3,(H2,7,10)(H2,8,9,11)
InChIKeyASFJNLCYUIXDLJ-UHFFFAOYSA-N
XLogP-0.66
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-acetamidobutanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanamide
CID 100933689
1-butan-2-yl-3-methylthiourea
CID 12906295
propan-2-yl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 116657976
3-[(3-amino-3-hydroxyiminopropanoyl)amino]butanamide
CID 104870493
CID 178036338
CID 178036338
3-(tert-butylcarbamoylamino)butanamide
CID 115695141
3-(diethylcarbamoylamino)butanamide
CID 115650436
3-[(2-propoxyacetyl)amino]butanamide
CID 103711750
3-(ethylamino)butanamide
CID 18792210
N-methyl-2-(methylcarbamothioylamino)propanamide
CID 115588003
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2S)-2-amino-N-(4-amino-4-oxobutan-2-yl)-4-methylpentanamide
CID 103812202

Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamothioylamino)butanamide?
The IUPAC name of 3-(methylcarbamothioylamino)butanamide (CID 116510284) is 3-(methylcarbamothioylamino)butanamide.
What is the SMILES notation for 3-(methylcarbamothioylamino)butanamide?
The canonical SMILES for 3-(methylcarbamothioylamino)butanamide is CNC(=S)NC(C)CC(N)=O.
What is the InChIKey of 3-(methylcarbamothioylamino)butanamide?
The InChIKey is ASFJNLCYUIXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-4(3-5(7)10)9-6(11)8-2/h4H,3H2,1-2H3,(H2,7,10)(H2,8,9,11).
What are the key properties of 3-(methylcarbamothioylamino)butanamide?
3-(methylcarbamothioylamino)butanamide has a molecular weight of 175.26 g/mol, XLogP of -0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamothioylamino)butanamide is sourced from PubChem (CID 116510284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).