N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide

C21H28N4O3S — CID 4934825

IUPACN-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(CCC1CCCCC1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H28N4O3S/c26-18(13-6-14-4-2-1-3-5-14)23-21(29)25-24-20(28)16-9-11-17(12-10-16)22-19(27)15-7-8-15/h9-12,14-15H,1-8,13H2,(H,22,27)(H,24,28)(H2,23,25,26,29)
InChIKeyXPBKBTZSPCUWHT-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.03
Rot. Bonds6

About N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 4934825) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID4934825
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(CCC1CCCCC1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H28N4O3S/c26-18(13-6-14-4-2-1-3-5-14)23-21(29)25-24-20(28)16-9-11-17(12-10-16)22-19(27)15-7-8-15/h9-12,14-15H,1-8,13H2,(H,22,27)(H,24,28)(H2,23,25,26,29)
InChIKeyXPBKBTZSPCUWHT-UHFFFAOYSA-N
XLogP3.03
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.03
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-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507491
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide
CID 4934904
4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
CID 17205331
N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510725
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide (CID 4934825) is N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide is O=C(CCC1CCCCC1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is XPBKBTZSPCUWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c26-18(13-6-14-4-2-1-3-5-14)23-21(29)25-24-20(28)16-9-11-17(12-10-16)22-19(27)15-7-8-15/h9-12,14-15H,1-8,13H2,(H,22,27)(H,24,28)(H2,23,25,26,29).
What are the key properties of N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 416.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 4934825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).