[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate

C20H18ClN3O2S — CID 4109631

IUPAC[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESC=CCNC(=S)NN=Cc1ccc(OC(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-2-13-22-20(27)24-23-14-16-5-10-18(11-6-16)26-19(25)12-7-15-3-8-17(21)9-4-15/h2-12,14H,1,13H2,(H2,22,24,27)
InChIKeyYKVAGJHKALBCKY-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.94
Rot. Bonds7

About [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate

[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4109631) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4109631
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESC=CCNC(=S)NN=Cc1ccc(OC(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-2-13-22-20(27)24-23-14-16-5-10-18(11-6-16)26-19(25)12-7-15-3-8-17(21)9-4-15/h2-12,14H,1,13H2,(H2,22,24,27)
InChIKeyYKVAGJHKALBCKY-UHFFFAOYSA-N
XLogP3.94
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6186411
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
[4-[(Z)-[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6115360
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea
CID 54611263
4-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6006510
[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6048328
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate
CID 126219491
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345

Frequently Asked Questions

What is the IUPAC name of [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate (CID 4109631) is [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate is C=CCNC(=S)NN=Cc1ccc(OC(=O)C=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is YKVAGJHKALBCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-2-13-22-20(27)24-23-14-16-5-10-18(11-6-16)26-19(25)12-7-15-3-8-17(21)9-4-15/h2-12,14H,1,13H2,(H2,22,24,27).
What are the key properties of [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate?
[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 399.90 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4109631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).