2-(butylcarbamothioylamino)-3-methylbutanamide

C10H21N3OS — CID 106344679

IUPAC2-(butylcarbamothioylamino)-3-methylbutanamide
SMILESCCCCNC(=S)NC(C(N)=O)C(C)C
InChIInChI=1S/C10H21N3OS/c1-4-5-6-12-10(15)13-8(7(2)3)9(11)14/h7-8H,4-6H2,1-3H3,(H2,11,14)(H2,12,13,15)
InChIKeyRMZPKZJYSWQVCF-UHFFFAOYSA-N
MW231.36 g/mol
LogP0.76
Rot. Bonds6

About 2-(butylcarbamothioylamino)-3-methylbutanamide

2-(butylcarbamothioylamino)-3-methylbutanamide (PubChem CID 106344679) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(butylcarbamothioylamino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(butylcarbamothioylamino)-3-methylbutanamide
PubChem CID106344679
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name2-(butylcarbamothioylamino)-3-methylbutanamide
SMILESCCCCNC(=S)NC(C(N)=O)C(C)C
InChIInChI=1S/C10H21N3OS/c1-4-5-6-12-10(15)13-8(7(2)3)9(11)14/h7-8H,4-6H2,1-3H3,(H2,11,14)(H2,12,13,15)
InChIKeyRMZPKZJYSWQVCF-UHFFFAOYSA-N
XLogP0.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminocarbamothioylamino)-3-methylbutanamide
CID 106346207
3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide
CID 106344675
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
3-methyl-2-(pentylamino)butanamide
CID 103914102
1-butyl-3-heptan-2-ylthiourea
CID 19650957
2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
CID 116509936
2-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide;molecular hydrogen
CID 154643081
(2S)-3-methyl-2-(tetradecylamino)butanamide
CID 54544525
3-methyl-2-(propanoylamino)butanamide
CID 22574980
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
N-tert-butyl-2-(butylcarbamothioylamino)propanamide
CID 116509924
1-decyl-3-propan-2-ylthiourea
CID 17268723

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamothioylamino)-3-methylbutanamide?
The IUPAC name of 2-(butylcarbamothioylamino)-3-methylbutanamide (CID 106344679) is 2-(butylcarbamothioylamino)-3-methylbutanamide.
What is the SMILES notation for 2-(butylcarbamothioylamino)-3-methylbutanamide?
The canonical SMILES for 2-(butylcarbamothioylamino)-3-methylbutanamide is CCCCNC(=S)NC(C(N)=O)C(C)C.
What is the InChIKey of 2-(butylcarbamothioylamino)-3-methylbutanamide?
The InChIKey is RMZPKZJYSWQVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-4-5-6-12-10(15)13-8(7(2)3)9(11)14/h7-8H,4-6H2,1-3H3,(H2,11,14)(H2,12,13,15).
What are the key properties of 2-(butylcarbamothioylamino)-3-methylbutanamide?
2-(butylcarbamothioylamino)-3-methylbutanamide has a molecular weight of 231.36 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamothioylamino)-3-methylbutanamide is sourced from PubChem (CID 106344679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).