1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea

C15H21N3O3S — CID 2387774

IUPAC1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
SMILESC=CCNC(=S)NNC(=C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21N3O3S/c1-6-7-16-15(22)18-17-10(2)11-8-12(19-3)14(21-5)13(9-11)20-4/h6,8-9,17H,1-2,7H2,3-5H3,(H2,16,18,22)
InChIKeySATKOKZJHTUNDL-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.84
Rot. Bonds8

About 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea

1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea (PubChem CID 2387774) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
PubChem CID2387774
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
SMILESC=CCNC(=S)NNC(=C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21N3O3S/c1-6-7-16-15(22)18-17-10(2)11-8-12(19-3)14(21-5)13(9-11)20-4/h6,8-9,17H,1-2,7H2,3-5H3,(H2,16,18,22)
InChIKeySATKOKZJHTUNDL-UHFFFAOYSA-N
XLogP1.84
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
CID 2470145
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 18822898
3,4-dimethoxy-5-[(E)-prop-1-enyl]-N-prop-2-enylbenzamide
CID 17456116
1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 4601846
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 46762437
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea
CID 19675678
3,4,5-trimethoxy-N'-[1-(4-methylphenyl)ethenyl]benzohydrazide
CID 2352026
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
CID 8660268
1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea
CID 7041096

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea (CID 2387774) is 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea is C=CCNC(=S)NNC(=C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
The InChIKey is SATKOKZJHTUNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-6-7-16-15(22)18-17-10(2)11-8-12(19-3)14(21-5)13(9-11)20-4/h6,8-9,17H,1-2,7H2,3-5H3,(H2,16,18,22).
What are the key properties of 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea has a molecular weight of 323.42 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea is sourced from PubChem (CID 2387774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).