N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide

C22H29ClN4S — CID 88786603

IUPACN-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCN=C1N/C1=C/CCCC/C=C/CCCC1
InChIInChI=1S/C22H29ClN4S/c23-18-11-10-14-20(17-18)26-22(28)27-16-15-24-21(27)25-19-12-8-6-4-2-1-3-5-7-9-13-19/h1-2,10-11,13-14,17H,3-9,12,15-16H2,(H,24,25)(H,26,28)/b2-1+,19-13+
InChIKeyFJGSYLFOXGHHAR-CTWYGFQQSA-N
MW417.02 g/mol
LogP5.87
Rot. Bonds2

About N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide

N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide (PubChem CID 88786603) has the molecular formula C22H29ClN4S and a molecular weight of 417.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide
PubChem CID88786603
Molecular FormulaC22H29ClN4S
Molecular Weight417.02 g/mol
Exact Mass416.18
IUPAC NameN-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCN=C1N/C1=C/CCCC/C=C/CCCC1
InChIInChI=1S/C22H29ClN4S/c23-18-11-10-14-20(17-18)26-22(28)27-16-15-24-21(27)25-19-12-8-6-4-2-1-3-5-7-9-13-19/h1-2,10-11,13-14,17H,3-9,12,15-16H2,(H,24,25)(H,26,28)/b2-1+,19-13+
InChIKeyFJGSYLFOXGHHAR-CTWYGFQQSA-N
XLogP5.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.02
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide
CID 88765557
N-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
CID 66504646
N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide
CID 12783490
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
(3-chlorophenyl)thiourea
CID 2734794
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
(2E)-N-(3-chlorophenyl)-5-methyl-2-morpholin-4-ylimino-1,3-thiazolidine-3-carbothioamide
CID 20570157
2-(azepan-1-yl)-N-(3-chlorophenyl)-2-oxoacetamide
CID 47335488
N-(3-chlorophenyl)-2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 3707888
azanium N-(3-chlorophenyl)carbamodithioate
CID 14386032

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide (CID 88786603) is N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCN=C1N/C1=C/CCCC/C=C/CCCC1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide?
The InChIKey is FJGSYLFOXGHHAR-CTWYGFQQSA-N. The full InChI is InChI=1S/C22H29ClN4S/c23-18-11-10-14-20(17-18)26-22(28)27-16-15-24-21(27)25-19-12-8-6-4-2-1-3-5-7-9-13-19/h1-2,10-11,13-14,17H,3-9,12,15-16H2,(H,24,25)(H,26,28)/b2-1+,19-13+.
What are the key properties of N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide?
N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide has a molecular weight of 417.02 g/mol, XLogP of 5.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[(1E,7E)-cyclododeca-1,7-dien-1-yl]amino]-4,5-dihydroimidazole-1-carbothioamide is sourced from PubChem (CID 88786603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).