N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide

C22H24N4O4S — CID 4510725

IUPACN-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H24N4O4S/c27-19(13-12-18-7-4-14-30-18)24-22(31)26-25-21(29)16-8-10-17(11-9-16)23-20(28)15-5-2-1-3-6-15/h4,7-15H,1-3,5-6H2,(H,23,28)(H,25,29)(H2,24,26,27,31)
InChIKeyDAOPKHTXDQDVRJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.15
Rot. Bonds5

About N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 4510725) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID4510725
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(C=Cc1ccco1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H24N4O4S/c27-19(13-12-18-7-4-14-30-18)24-22(31)26-25-21(29)16-8-10-17(11-9-16)23-20(28)15-5-2-1-3-6-15/h4,7-15H,1-3,5-6H2,(H,23,28)(H,25,29)(H2,24,26,27,31)
InChIKeyDAOPKHTXDQDVRJ-UHFFFAOYSA-N
XLogP3.15
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 1272797
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 6301733
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 6233572
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 4510725) is N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide is O=C(C=Cc1ccco1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is DAOPKHTXDQDVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c27-19(13-12-18-7-4-14-30-18)24-22(31)26-25-21(29)16-8-10-17(11-9-16)23-20(28)15-5-2-1-3-6-15/h4,7-15H,1-3,5-6H2,(H,23,28)(H,25,29)(H2,24,26,27,31).
What are the key properties of N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 440.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 4510725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).