1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea

C17H24N4S — CID 142116820

IUPAC1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea
SMILESC=C/C=C(\C=C)CCNC(=S)Nc1ccc(NNC)c(C)c1
InChIInChI=1S/C17H24N4S/c1-5-7-14(6-2)10-11-19-17(22)20-15-8-9-16(21-18-4)13(3)12-15/h5-9,12,18,21H,1-2,10-11H2,3-4H3,(H2,19,20,22)/b14-7+
InChIKeyLSBWNBAEHHHZOR-VGOFMYFVSA-N
MW316.47 g/mol
LogP3.52
Rot. Bonds8

About 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea

1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea (PubChem CID 142116820) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea
PubChem CID142116820
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea
SMILESC=C/C=C(\C=C)CCNC(=S)Nc1ccc(NNC)c(C)c1
InChIInChI=1S/C17H24N4S/c1-5-7-14(6-2)10-11-19-17(22)20-15-8-9-16(21-18-4)13(3)12-15/h5-9,12,18,21H,1-2,10-11H2,3-4H3,(H2,19,20,22)/b14-7+
InChIKeyLSBWNBAEHHHZOR-VGOFMYFVSA-N
XLogP3.52
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea?
The IUPAC name of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea (CID 142116820) is 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea?
The canonical SMILES for 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea is C=C/C=C(\C=C)CCNC(=S)Nc1ccc(NNC)c(C)c1.
What is the InChIKey of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea?
The InChIKey is LSBWNBAEHHHZOR-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H24N4S/c1-5-7-14(6-2)10-11-19-17(22)20-15-8-9-16(21-18-4)13(3)12-15/h5-9,12,18,21H,1-2,10-11H2,3-4H3,(H2,19,20,22)/b14-7+.
What are the key properties of 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea?
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea has a molecular weight of 316.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-[3-methyl-4-(2-methylhydrazinyl)phenyl]thiourea is sourced from PubChem (CID 142116820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).