N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide

C18H24N4O3S — CID 4507491

IUPACN-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H24N4O3S/c1-2-15(23)19-14-10-8-13(9-11-14)17(25)21-22-18(26)20-16(24)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,26)
InChIKeyOXRFTXATAIUEQS-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.25
Rot. Bonds4

About N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide

N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide (PubChem CID 4507491) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
PubChem CID4507491
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H24N4O3S/c1-2-15(23)19-14-10-8-13(9-11-14)17(25)21-22-18(26)20-16(24)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,26)
InChIKeyOXRFTXATAIUEQS-UHFFFAOYSA-N
XLogP2.25
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
N-[(pyridine-4-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507490
N-cyclohexyl-4-(propanoylamino)benzamide
CID 977209
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391
N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 54786933
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
4-(cyclopentanecarbonylamino)-N-[2-(propanoylamino)ethyl]benzamide
CID 121062258

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide (CID 4507491) is N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide is CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is OXRFTXATAIUEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-2-15(23)19-14-10-8-13(9-11-14)17(25)21-22-18(26)20-16(24)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,26).
What are the key properties of N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide?
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 376.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 4507491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).