(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide

C24H29N3O4S — CID 17227698

IUPAC(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O4S/c1-4-30-20-10-5-18(6-11-20)7-14-22(28)25-24(32)27-26-23(29)19-8-12-21(13-9-19)31-16-15-17(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,26,29)(H2,25,27,28,32)/b14-7+
InChIKeyPRQDAKOOXBGMQD-VGOFMYFVSA-N
MW455.58 g/mol
LogP3.86
Rot. Bonds9

About (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 17227698) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
PubChem CID17227698
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C24H29N3O4S/c1-4-30-20-10-5-18(6-11-20)7-14-22(28)25-24(32)27-26-23(29)19-8-12-21(13-9-19)31-16-15-17(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,26,29)(H2,25,27,28,32)/b14-7+
InChIKeyPRQDAKOOXBGMQD-VGOFMYFVSA-N
XLogP3.86
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.86
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

N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3-methylbutoxy)benzohydrazide
CID 17195627
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227672
(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17195925
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17227294
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
ethyl 4-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 4930348

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide (CID 17227698) is (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is PRQDAKOOXBGMQD-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-30-20-10-5-18(6-11-20)7-14-22(28)25-24(32)27-26-23(29)19-8-12-21(13-9-19)31-16-15-17(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,26,29)(H2,25,27,28,32)/b14-7+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 455.58 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17227698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).