methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate

C7H15N3OS — CID 88816478

IUPACmethyl N'-(butan-2-ylcarbamoyl)carbamimidothioate
SMILESCCC(C)NC(=O)/N=C(\N)SC
InChIInChI=1S/C7H15N3OS/c1-4-5(2)9-7(11)10-6(8)12-3/h5H,4H2,1-3H3,(H3,8,9,10,11)
InChIKeySUQAIIBKWZMIRY-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.17
Rot. Bonds2

About methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate

methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate (PubChem CID 88816478) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(butan-2-ylcarbamoyl)carbamimidothioate
PubChem CID88816478
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Namemethyl N'-(butan-2-ylcarbamoyl)carbamimidothioate
SMILESCCC(C)NC(=O)/N=C(\N)SC
InChIInChI=1S/C7H15N3OS/c1-4-5(2)9-7(11)10-6(8)12-3/h5H,4H2,1-3H3,(H3,8,9,10,11)
InChIKeySUQAIIBKWZMIRY-UHFFFAOYSA-N
XLogP1.17
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate with MolForge

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

Launch Full Analysis

Related Compounds

N'-[(2R)-butan-2-yl]oxamide
CID 124605597
calcium;N-butan-2-ylcarbamothioate;carbamothioate
CID 118002354
3-[[amino-(butan-2-ylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110920182
methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate
CID 6509661
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 114292493
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925722
N-butan-2-ylcarbamoyl iodide
CID 118554163
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
3-[[amino-(butan-2-ylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110919216
N-butan-2-yl-2-(1-methylsulfanylbutan-2-ylamino)propanamide
CID 115899230
3-amino-N-[(2S)-butan-2-yl]butanamide
CID 142118681

Frequently Asked Questions

What is the IUPAC name of methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate (CID 88816478) is methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate is CCC(C)NC(=O)/N=C(\N)SC.
What is the InChIKey of methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate?
The InChIKey is SUQAIIBKWZMIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-4-5(2)9-7(11)10-6(8)12-3/h5H,4H2,1-3H3,(H3,8,9,10,11).
What are the key properties of methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate?
methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate has a molecular weight of 189.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(butan-2-ylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 88816478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).