1-butan-2-yl-3-(methylcarbamothioylamino)urea

C7H16N4OS — CID 47236653

IUPAC1-butan-2-yl-3-(methylcarbamothioylamino)urea
SMILESCCC(C)NC(=O)NNC(=S)NC
InChIInChI=1S/C7H16N4OS/c1-4-5(2)9-6(12)10-11-7(13)8-3/h5H,4H2,1-3H3,(H2,8,11,13)(H2,9,10,12)
InChIKeyPELFTGAMAHCDAI-UHFFFAOYSA-N
MW204.30 g/mol
LogP0.09
Rot. Bonds2

About 1-butan-2-yl-3-(methylcarbamothioylamino)urea

1-butan-2-yl-3-(methylcarbamothioylamino)urea (PubChem CID 47236653) has the molecular formula C7H16N4OS and a molecular weight of 204.30 g/mol. Its IUPAC name is 1-butan-2-yl-3-(methylcarbamothioylamino)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(methylcarbamothioylamino)urea
PubChem CID47236653
Molecular FormulaC7H16N4OS
Molecular Weight204.30 g/mol
Exact Mass204.10
IUPAC Name1-butan-2-yl-3-(methylcarbamothioylamino)urea
SMILESCCC(C)NC(=O)NNC(=S)NC
InChIInChI=1S/C7H16N4OS/c1-4-5(2)9-6(12)10-11-7(13)8-3/h5H,4H2,1-3H3,(H2,8,11,13)(H2,9,10,12)
InChIKeyPELFTGAMAHCDAI-UHFFFAOYSA-N
XLogP0.09
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-(methylcarbamothioylamino)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(methylcarbamothioylamino)urea?
The IUPAC name of 1-butan-2-yl-3-(methylcarbamothioylamino)urea (CID 47236653) is 1-butan-2-yl-3-(methylcarbamothioylamino)urea.
What is the SMILES notation for 1-butan-2-yl-3-(methylcarbamothioylamino)urea?
The canonical SMILES for 1-butan-2-yl-3-(methylcarbamothioylamino)urea is CCC(C)NC(=O)NNC(=S)NC.
What is the InChIKey of 1-butan-2-yl-3-(methylcarbamothioylamino)urea?
The InChIKey is PELFTGAMAHCDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4OS/c1-4-5(2)9-6(12)10-11-7(13)8-3/h5H,4H2,1-3H3,(H2,8,11,13)(H2,9,10,12).
What are the key properties of 1-butan-2-yl-3-(methylcarbamothioylamino)urea?
1-butan-2-yl-3-(methylcarbamothioylamino)urea has a molecular weight of 204.30 g/mol, XLogP of 0.09, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(methylcarbamothioylamino)urea is sourced from PubChem (CID 47236653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).