1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea

C27H45N3S — CID 5356298

IUPAC1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)N/N=C\C(C)=C/c1ccccc1
InChIInChI=1S/C27H45N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-27(31)30-29-24-25(2)23-26-20-17-16-18-21-26/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3,(H2,28,30,31)/b25-23-,29-24-
InChIKeyAVFQNOCRESGCFT-LNMKHQALSA-N
MW443.75 g/mol
LogP8.02
Rot. Bonds18

About 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea

1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 5356298) has the molecular formula C27H45N3S and a molecular weight of 443.75 g/mol. Its IUPAC name is 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID5356298
Molecular FormulaC27H45N3S
Molecular Weight443.75 g/mol
Exact Mass443.33
IUPAC Name1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
SMILESCCCCCCCCCCCCCCCCNC(=S)N/N=C\C(C)=C/c1ccccc1
InChIInChI=1S/C27H45N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-27(31)30-29-24-25(2)23-26-20-17-16-18-21-26/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3,(H2,28,30,31)/b25-23-,29-24-
InChIKeyAVFQNOCRESGCFT-LNMKHQALSA-N
XLogP8.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.75
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
CID 5356611
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]octadecanamide
CID 45054186
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
CID 3461984
N,N'-bis[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]hexanediamide
CID 6369714
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea (CID 5356298) is 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea is CCCCCCCCCCCCCCCCNC(=S)N/N=C\C(C)=C/c1ccccc1.
What is the InChIKey of 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is AVFQNOCRESGCFT-LNMKHQALSA-N. The full InChI is InChI=1S/C27H45N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-27(31)30-29-24-25(2)23-26-20-17-16-18-21-26/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3,(H2,28,30,31)/b25-23-,29-24-.
What are the key properties of 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 443.75 g/mol, XLogP of 8.02, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 5356298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).