(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

C22H23N3O5S — CID 6233416

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-4-13-30-17-8-6-5-7-16(17)21(27)24-25-22(31)23-20(26)12-10-15-9-11-18(28-2)19(14-15)29-3/h4-12,14H,1,13H2,2-3H3,(H,24,27)(H2,23,25,26,31)/b12-10+
InChIKeyTVJXQHFUDUXXLF-ZRDIBKRKSA-N
MW441.51 g/mol
LogP2.62
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 6233416) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID6233416
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-4-13-30-17-8-6-5-7-16(17)21(27)24-25-22(31)23-20(26)12-10-15-9-11-18(28-2)19(14-15)29-3/h4-12,14H,1,13H2,2-3H3,(H,24,27)(H2,23,25,26,31)/b12-10+
InChIKeyTVJXQHFUDUXXLF-ZRDIBKRKSA-N
XLogP2.62
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233415
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
N'-[3-(4-methoxyphenyl)prop-2-enoyl]-2-prop-2-enoxybenzohydrazide
CID 4929146
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3832642
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9469345
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3622606
N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-prop-2-enoxybenzohydrazide
CID 6233291
2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
CID 4929555
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 6233416) is (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is C=CCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is TVJXQHFUDUXXLF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-4-13-30-17-8-6-5-7-16(17)21(27)24-25-22(31)23-20(26)12-10-15-9-11-18(28-2)19(14-15)29-3/h4-12,14H,1,13H2,2-3H3,(H,24,27)(H2,23,25,26,31)/b12-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 441.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6233416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).