N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide

C22H23N5O5S — CID 17187409

IUPACN-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23N5O5S/c1-2-3-4-19(28)23-17-10-8-16(9-11-17)21(30)25-26-22(33)24-20(29)14-7-15-5-12-18(13-6-15)27(31)32/h5-14H,2-4H2,1H3,(H,23,28)(H,25,30)(H2,24,26,29,33)/b14-7+
InChIKeySPNIHRCDUQUTDD-VGOFMYFVSA-N
MW469.52 g/mol
LogP3.07
Rot. Bonds8

About N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide

N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide (PubChem CID 17187409) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
PubChem CID17187409
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC NameN-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23N5O5S/c1-2-3-4-19(28)23-17-10-8-16(9-11-17)21(30)25-26-22(33)24-20(29)14-7-15-5-12-18(13-6-15)27(31)32/h5-14H,2-4H2,1H3,(H,23,28)(H,25,30)(H2,24,26,29,33)/b14-7+
InChIKeySPNIHRCDUQUTDD-VGOFMYFVSA-N
XLogP3.07
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

3-methyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17187397
4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 17187393
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
CID 17187349
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187254
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide?
The IUPAC name of N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide (CID 17187409) is N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide?
The InChIKey is SPNIHRCDUQUTDD-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-2-3-4-19(28)23-17-10-8-16(9-11-17)21(30)25-26-22(33)24-20(29)14-7-15-5-12-18(13-6-15)27(31)32/h5-14H,2-4H2,1H3,(H,23,28)(H,25,30)(H2,24,26,29,33)/b14-7+.
What are the key properties of N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide?
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide has a molecular weight of 469.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide is sourced from PubChem (CID 17187409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).