methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate

C14H20N4O2S — CID 54505737

IUPACmethyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate
SMILESCSC(=NC(=O)NCc1ccccc1)NC(=O)NC(C)C
InChIInChI=1S/C14H20N4O2S/c1-10(2)16-13(20)18-14(21-3)17-12(19)15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyYFOLQTGNDFMOKJ-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.32
Rot. Bonds3

About methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate

methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate (PubChem CID 54505737) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate
PubChem CID54505737
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Namemethyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate
SMILESCSC(=NC(=O)NCc1ccccc1)NC(=O)NC(C)C
InChIInChI=1S/C14H20N4O2S/c1-10(2)16-13(20)18-14(21-3)17-12(19)15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyYFOLQTGNDFMOKJ-UHFFFAOYSA-N
XLogP2.32
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
N-(benzylcarbamoyl)-2-methylsulfanylpropanamide
CID 47263081
1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
1-benzyl-3-butan-2-ylurea
CID 10512480
methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate
CID 54697552
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
N-benzyl-2-methylpropanamide;methane
CID 160760567
N-(propan-2-ylcarbamoyl)benzamide
CID 2986554
1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
CID 86994127
N-(benzylcarbamoyl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 24674360
N-benzyl-N'-[(2S)-2-hydroxypropyl]oxamide
CID 6593599

Frequently Asked Questions

What is the IUPAC name of methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate?
The IUPAC name of methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate (CID 54505737) is methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate?
The canonical SMILES for methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate is CSC(=NC(=O)NCc1ccccc1)NC(=O)NC(C)C.
What is the InChIKey of methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate?
The InChIKey is YFOLQTGNDFMOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10(2)16-13(20)18-14(21-3)17-12(19)15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H3,15,16,17,18,19,20).
What are the key properties of methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate?
methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate has a molecular weight of 308.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 54505737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).