3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide

C9H19N3OS — CID 106344675

IUPAC3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide
SMILESCC(C)NC(=S)NC(C(N)=O)C(C)C
InChIInChI=1S/C9H19N3OS/c1-5(2)7(8(10)13)12-9(14)11-6(3)4/h5-7H,1-4H3,(H2,10,13)(H2,11,12,14)
InChIKeyBLYSTCDMNMWDCB-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.37
Rot. Bonds4

About 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide

3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide (PubChem CID 106344675) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide.

Molecular Properties

Compound Name3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide
PubChem CID106344675
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide
SMILESCC(C)NC(=S)NC(C(N)=O)C(C)C
InChIInChI=1S/C9H19N3OS/c1-5(2)7(8(10)13)12-9(14)11-6(3)4/h5-7H,1-4H3,(H2,10,13)(H2,11,12,14)
InChIKeyBLYSTCDMNMWDCB-UHFFFAOYSA-N
XLogP0.37
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.37
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

2-(aminocarbamothioylamino)-3-methylbutanamide
CID 106346207
2-(propan-2-ylcarbamothioylamino)propanamide
CID 116507425
2-(cyclopentylcarbamothioylamino)-3-methylbutanamide
CID 106344676
2-(butylcarbamothioylamino)-3-methylbutanamide
CID 106344679
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
acetic acid;1,3-di(propan-2-yl)thiourea
CID 173402637
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide
CID 106345624
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-carbamothioylcyclopropane-1-carboxamide
CID 106345625
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
3-methyl-2-(propanoylamino)butanamide
CID 22574980
3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butanamide
CID 103914253

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide?
The IUPAC name of 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide (CID 106344675) is 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide.
What is the SMILES notation for 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide?
The canonical SMILES for 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide is CC(C)NC(=S)NC(C(N)=O)C(C)C.
What is the InChIKey of 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide?
The InChIKey is BLYSTCDMNMWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-5(2)7(8(10)13)12-9(14)11-6(3)4/h5-7H,1-4H3,(H2,10,13)(H2,11,12,14).
What are the key properties of 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide?
3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide has a molecular weight of 217.34 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide is sourced from PubChem (CID 106344675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).