propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate

C16H18N2O2S — CID 7288444

IUPACpropan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate
SMILESCC(C)O/C(=N\Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C16H18N2O2S/c1-12(2)20-16(17-11-13-7-4-3-5-8-13)18-15(19)14-9-6-10-21-14/h3-10,12H,11H2,1-2H3,(H,17,18,19)
InChIKeySXMVBXOCAHHTFW-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.46
Rot. Bonds4

About propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate

propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate (PubChem CID 7288444) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate.

Molecular Properties

Compound Namepropan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate
PubChem CID7288444
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Namepropan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate
SMILESCC(C)O/C(=N\Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C16H18N2O2S/c1-12(2)20-16(17-11-13-7-4-3-5-8-13)18-15(19)14-9-6-10-21-14/h3-10,12H,11H2,1-2H3,(H,17,18,19)
InChIKeySXMVBXOCAHHTFW-UHFFFAOYSA-N
XLogP3.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl N'-(pyridin-3-ylmethyl)-N-(thiophene-2-carbonyl)carbamimidate
CID 7306826
2-methoxyethyl N'-propyl-N-(thiophene-2-carbonyl)carbamimidate
CID 7361978
N-benzylthiophene-2-carboxamide
CID 574227
N-[3-(methoxymethyl)phenyl]thiophene-2-carboxamide
CID 32638339
ethyl N'-[2-(dimethylamino)ethyl]-N-(thiophene-2-carbonyl)carbamimidate
CID 7328271
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
N-[(E)-(2-methyl-1-phenylpropylidene)amino]thiophene-2-carboxamide
CID 6154232
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7807993
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484254
[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium
CID 7396572
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate?
The IUPAC name of propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate (CID 7288444) is propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate.
What is the SMILES notation for propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate?
The canonical SMILES for propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate is CC(C)O/C(=N\Cc1ccccc1)NC(=O)c1cccs1.
What is the InChIKey of propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate?
The InChIKey is SXMVBXOCAHHTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12(2)20-16(17-11-13-7-4-3-5-8-13)18-15(19)14-9-6-10-21-14/h3-10,12H,11H2,1-2H3,(H,17,18,19).
What are the key properties of propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate?
propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate has a molecular weight of 302.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N'-benzyl-N-(thiophene-2-carbonyl)carbamimidate is sourced from PubChem (CID 7288444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).