1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea

C15H17N5S — CID 7041096

IUPAC1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H17N5S/c1-3-8-17-15(21)19-18-12(2)13-4-6-14(7-5-13)20-10-9-16-11-20/h3-7,9-11,18H,1-2,8H2,(H2,17,19,21)
InChIKeyYXFHLKPNZDFXGA-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.00
Rot. Bonds6

About 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea

1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea (PubChem CID 7041096) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea
PubChem CID7041096
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H17N5S/c1-3-8-17-15(21)19-18-12(2)13-4-6-14(7-5-13)20-10-9-16-11-20/h3-7,9-11,18H,1-2,8H2,(H2,17,19,21)
InChIKeyYXFHLKPNZDFXGA-UHFFFAOYSA-N
XLogP2.00
TPSA53.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-prop-2-enylphenyl)imidazole
CID 55274314
4-imidazol-1-yl-N-propylbenzamide
CID 31533072
2-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 69134424
1-(4-prop-2-enoxyphenyl)imidazole
CID 67611559
(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7040843
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea
CID 86577640
N-[2-(dimethylamino)ethyl]-4-imidazol-1-yl-N-methylbenzamide
CID 110484011
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
1-[4-[3,5-bis(4-imidazol-1-ylphenyl)phenyl]phenyl]imidazole
CID 102142171
1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
CID 162718283
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18231112
1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 29227247

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea (CID 7041096) is 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea?
The InChIKey is YXFHLKPNZDFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-3-8-17-15(21)19-18-12(2)13-4-6-14(7-5-13)20-10-9-16-11-20/h3-7,9-11,18H,1-2,8H2,(H2,17,19,21).
What are the key properties of 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea?
1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea has a molecular weight of 299.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-imidazol-1-ylphenyl)ethenylamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 7041096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).