N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide

C17H18N4O3S2 — CID 2224786

IUPACN-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H18N4O3S2/c1-10(2)14(22)18-12-7-5-11(6-8-12)15(23)20-21-17(25)19-16(24)13-4-3-9-26-13/h3-10H,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24,25)
InChIKeyWVEHKULHEMECDQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.29
Rot. Bonds4

About N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide

N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2224786) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
PubChem CID2224786
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC NameN-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H18N4O3S2/c1-10(2)14(22)18-12-7-5-11(6-8-12)15(23)20-21-17(25)19-16(24)13-4-3-9-26-13/h3-10H,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24,25)
InChIKeyWVEHKULHEMECDQ-UHFFFAOYSA-N
XLogP2.29
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 42122098
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2234389
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 809220
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
N-[[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46485056
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 40628567
N'-(4-propan-2-ylbenzoyl)thiophene-2-carbohydrazide
CID 959994
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide (CID 2224786) is N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide is CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is WVEHKULHEMECDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-10(2)14(22)18-12-7-5-11(6-8-12)15(23)20-21-17(25)19-16(24)13-4-3-9-26-13/h3-10H,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24,25).
What are the key properties of N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2224786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).