N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide

C20H28N4O3S — CID 2964264

IUPACN-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-13(2)12-17(25)22-20(28)24-23-19(27)15-8-10-16(11-9-15)21-18(26)14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,21,26)(H,23,27)(H2,22,24,25,28)
InChIKeyHOIWOHXYWAGCAB-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.89
Rot. Bonds5

About N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 2964264) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID2964264
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCC(C)CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-13(2)12-17(25)22-20(28)24-23-19(27)15-8-10-16(11-9-15)21-18(26)14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,21,26)(H,23,27)(H2,22,24,25,28)
InChIKeyHOIWOHXYWAGCAB-UHFFFAOYSA-N
XLogP2.89
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.89
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

1-Benzoyl-4-phenyl-3-thiosemicarbazide
CID 735919
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-(4-{[2-(3-methylbenzoyl)hydrazino]carbonyl}phenyl)acetamide
CID 815559
2,2-dimethyl-N-{4-[N-(phenylcarbonylamino)carbamoyl]phenyl}propanamide
CID 815570
2,2-Dimethyl-N-{4-[N'-(3-methyl-benzoyl)-hydrazinocarbonyl]-phenyl}-propionamide
CID 1100700
1-[(4-Acetylphenyl)carbamothioylamino]-3-cyclohexylurea
CID 2422711
2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 4845630
2-(4-(tert-Butyl)benzoyl)-N-phenylhydrazinecarbothioamide
CID 716888
2-{[4-(dimethylamino)phenyl]carbonyl}-N-methylhydrazinecarbothioamide
CID 2803323
1-(4-(Dimethylamino)benzoyl)-4-phenylsemicarbazide
CID 847412
N-[(4-acetylphenyl)carbamothioyl]-3-methylbutanamide
CID 823846
N-benzoyl-N'-(4-methylphenyl)dicarbonimidothioic diamide
CID 838684

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide (CID 2964264) is N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide is CC(C)CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is HOIWOHXYWAGCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13(2)12-17(25)22-20(28)24-23-19(27)15-8-10-16(11-9-15)21-18(26)14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,21,26)(H,23,27)(H2,22,24,25,28).
What are the key properties of N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methylbutanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 2964264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).