[(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea

C14H19N3O3S — CID 5477899

IUPAC[(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea
SMILESCOc1cc(/C=C/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIInChI=1S/C14H19N3O3S/c1-9(16-17-14(15)21)5-6-10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3,(H3,15,17,21)/b6-5+,16-9-
InChIKeyYTTUUDPDUGHROI-NZXGZCDDSA-N
MW309.39 g/mol
LogP1.93
Rot. Bonds6

About [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea

[(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea (PubChem CID 5477899) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea
PubChem CID5477899
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name[(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea
SMILESCOc1cc(/C=C/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIInChI=1S/C14H19N3O3S/c1-9(16-17-14(15)21)5-6-10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3,(H3,15,17,21)/b6-5+,16-9-
InChIKeyYTTUUDPDUGHROI-NZXGZCDDSA-N
XLogP1.93
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
CID 3088350
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
4,5-dimethoxy-2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzamide
CID 54112532
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795100
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea (CID 5477899) is [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea is COc1cc(/C=C/C(C)=N\NC(N)=S)cc(OC)c1OC.
What is the InChIKey of [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea?
The InChIKey is YTTUUDPDUGHROI-NZXGZCDDSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9(16-17-14(15)21)5-6-10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3,(H3,15,17,21)/b6-5+,16-9-.
What are the key properties of [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea?
[(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea has a molecular weight of 309.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-4-(3,4,5-trimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea is sourced from PubChem (CID 5477899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).