1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea

C18H26N2OS — CID 71541050

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H26N2OS/c1-14(2)8-7-9-15(3)12-13-19-18(22)20-16-10-5-6-11-17(16)21-4/h5-6,8,10-12H,7,9,13H2,1-4H3,(H2,19,20,22)/b15-12+
InChIKeyDWKKPUUZLQWIJG-NTCAYCPXSA-N
MW318.49 g/mol
LogP4.67
Rot. Bonds7

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 71541050) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea
PubChem CID71541050
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H26N2OS/c1-14(2)8-7-9-15(3)12-13-19-18(22)20-16-10-5-6-11-17(16)21-4/h5-6,8,10-12H,7,9,13H2,1-4H3,(H2,19,20,22)/b15-12+
InChIKeyDWKKPUUZLQWIJG-NTCAYCPXSA-N
XLogP4.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,7-dimethylocta-2,6-dienyl)-2-methoxyaniline
CID 68706568
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2487896
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea
CID 71392566
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea
CID 4536659
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea (CID 71541050) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is DWKKPUUZLQWIJG-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-14(2)8-7-9-15(3)12-13-19-18(22)20-16-10-5-6-11-17(16)21-4/h5-6,8,10-12H,7,9,13H2,1-4H3,(H2,19,20,22)/b15-12+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 318.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 71541050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).