N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C21H17N3O3S — CID 1343643

IUPACN-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H17N3O3S/c25-19(12-11-18-10-5-13-27-18)24-21(28)23-17-9-4-8-16(14-17)22-20(26)15-6-2-1-3-7-15/h1-14H,(H,22,26)(H2,23,24,25,28)/b12-11+
InChIKeyUFWOHKYBUARKCQ-VAWYXSNFSA-N
MW391.45 g/mol
LogP4.06
Rot. Bonds5

About N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 1343643) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID1343643
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H17N3O3S/c25-19(12-11-18-10-5-13-27-18)24-21(28)23-17-9-4-8-16(14-17)22-20(26)15-6-2-1-3-7-15/h1-14H,(H,22,26)(H2,23,24,25,28)/b12-11+
InChIKeyUFWOHKYBUARKCQ-VAWYXSNFSA-N
XLogP4.06
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
(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
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
3-[3-(furan-2-yl)prop-2-enoylamino]-N-(3-hydroxyphenyl)benzamide
CID 804548
N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 22779451

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 1343643) is N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is UFWOHKYBUARKCQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-19(12-11-18-10-5-13-27-18)24-21(28)23-17-9-4-8-16(14-17)22-20(26)15-6-2-1-3-7-15/h1-14H,(H,22,26)(H2,23,24,25,28)/b12-11+.
What are the key properties of N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 391.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 1343643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).