(E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide

C21H19N3O4S — CID 2034514

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC(=S)NNC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C21H19N3O4S/c25-19(9-7-13-6-8-17-18(10-13)28-12-27-17)22-21(29)24-23-20(26)16-11-15(16)14-4-2-1-3-5-14/h1-10,15-16H,11-12H2,(H,23,26)(H2,22,24,25,29)/b9-7+/t15-,16+/m0/s1
InChIKeySLOHMZWPCSKOFS-KBUFDJFCSA-N
MW409.47 g/mol
LogP2.25
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 2034514) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide
PubChem CID2034514
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC(=S)NNC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C21H19N3O4S/c25-19(9-7-13-6-8-17-18(10-13)28-12-27-17)22-21(29)24-23-20(26)16-11-15(16)14-4-2-1-3-5-14/h1-10,15-16H,11-12H2,(H,23,26)(H2,22,24,25,29)/b9-7+/t15-,16+/m0/s1
InChIKeySLOHMZWPCSKOFS-KBUFDJFCSA-N
XLogP2.25
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
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

cis-(1S,2R)-2-phenyl-N'-[(E)-3-phenylprop-2-enoyl]cyclopropane-1-carbohydrazide
CID 40530433
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
trans-(1R,2R)-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2-phenylcyclopropane-1-carbohydrazide
CID 6557039
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
CID 6579165
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide (CID 2034514) is (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC(=S)NNC(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is SLOHMZWPCSKOFS-KBUFDJFCSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-19(9-7-13-6-8-17-18(10-13)28-12-27-17)22-21(29)24-23-20(26)16-11-15(16)14-4-2-1-3-5-14/h1-10,15-16H,11-12H2,(H,23,26)(H2,22,24,25,29)/b9-7+/t15-,16+/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 409.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 2034514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).