(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C22H19N3O3S — CID 6134777

IUPAC(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-19(14-13-18-12-7-15-28-18)23-22(29)25-24-21(27)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,24,27)(H2,23,25,26,29)/b14-13+
InChIKeyDBLQNXSJICOIRF-BUHFOSPRSA-N
MW405.48 g/mol
LogP3.15
Rot. Bonds5

About (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 6134777) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID6134777
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-19(14-13-18-12-7-15-28-18)23-22(29)25-24-21(27)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,24,27)(H2,23,25,26,29)/b14-13+
InChIKeyDBLQNXSJICOIRF-BUHFOSPRSA-N
XLogP3.15
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 5209518
3-(furan-2-yl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3519372
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328
3-(furan-2-yl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
CID 3132655
4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 6134777) is (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is DBLQNXSJICOIRF-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H19N3O3S/c26-19(14-13-18-12-7-15-28-18)23-22(29)25-24-21(27)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,24,27)(H2,23,25,26,29)/b14-13+.
What are the key properties of (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 405.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 6134777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).