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

C23H37N3S — CID 5356611

IUPAC1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
SMILESCCCCCCCCCCCCNC(=S)N/N=C\C(C)=C/c1ccccc1
InChIInChI=1S/C23H37N3S/c1-3-4-5-6-7-8-9-10-11-15-18-24-23(27)26-25-20-21(2)19-22-16-13-12-14-17-22/h12-14,16-17,19-20H,3-11,15,18H2,1-2H3,(H2,24,26,27)/b21-19-,25-20-
InChIKeyBWONBQIZMOWFQC-NILMZRHTSA-N
MW387.64 g/mol
LogP6.46
Rot. Bonds14

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

1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 5356611) has the molecular formula C23H37N3S and a molecular weight of 387.64 g/mol. Its IUPAC name is 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID5356611
Molecular FormulaC23H37N3S
Molecular Weight387.64 g/mol
Exact Mass387.27
IUPAC Name1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
SMILESCCCCCCCCCCCCNC(=S)N/N=C\C(C)=C/c1ccccc1
InChIInChI=1S/C23H37N3S/c1-3-4-5-6-7-8-9-10-11-15-18-24-23(27)26-25-20-21(2)19-22-16-13-12-14-17-22/h12-14,16-17,19-20H,3-11,15,18H2,1-2H3,(H2,24,26,27)/b21-19-,25-20-
InChIKeyBWONBQIZMOWFQC-NILMZRHTSA-N
XLogP6.46
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.64
LogP ≤ 56.46
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'}

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Related Compounds

1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
CID 5356298
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-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea (CID 5356611) is 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea is CCCCCCCCCCCCNC(=S)N/N=C\C(C)=C/c1ccccc1.
What is the InChIKey of 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is BWONBQIZMOWFQC-NILMZRHTSA-N. The full InChI is InChI=1S/C23H37N3S/c1-3-4-5-6-7-8-9-10-11-15-18-24-23(27)26-25-20-21(2)19-22-16-13-12-14-17-22/h12-14,16-17,19-20H,3-11,15,18H2,1-2H3,(H2,24,26,27)/b21-19-,25-20-.
What are the key properties of 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea?
1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 387.64 g/mol, XLogP of 6.46, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 5356611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).