N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide

C14H18N4O2S — CID 136575719

IUPACN-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide
SMILESNc1ccccc1C(=O)NNC(=S)NC(=O)C1CCCC1
InChIInChI=1S/C14H18N4O2S/c15-11-8-4-3-7-10(11)13(20)17-18-14(21)16-12(19)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6,15H2,(H,17,20)(H2,16,18,19,21)
InChIKeyISJQFWAPMAYBOY-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.09
Rot. Bonds2

About N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide

N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide (PubChem CID 136575719) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide
PubChem CID136575719
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide
SMILESNc1ccccc1C(=O)NNC(=S)NC(=O)C1CCCC1
InChIInChI=1S/C14H18N4O2S/c15-11-8-4-3-7-10(11)13(20)17-18-14(21)16-12(19)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6,15H2,(H,17,20)(H2,16,18,19,21)
InChIKeyISJQFWAPMAYBOY-UHFFFAOYSA-N
XLogP1.09
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N'-(cyclopentanecarbonyl)benzohydrazide
CID 101455065
2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
N-[(thiophene-2-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507493
N-[(pyridine-4-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507490
2-amino-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 115747449
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide
CID 4507762
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
2-amino-N-(cyclohexylmethyl)benzamide
CID 43215482
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507491
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484479

Frequently Asked Questions

What is the IUPAC name of N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide (CID 136575719) is N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide is Nc1ccccc1C(=O)NNC(=S)NC(=O)C1CCCC1.
What is the InChIKey of N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide?
The InChIKey is ISJQFWAPMAYBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-11-8-4-3-7-10(11)13(20)17-18-14(21)16-12(19)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6,15H2,(H,17,20)(H2,16,18,19,21).
What are the key properties of N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide?
N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide has a molecular weight of 306.39 g/mol, XLogP of 1.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 136575719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).