3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea

C19H19ClN2S3 — CID 8561785

IUPAC3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCc2cccs2)Cc2cccs2)cc1Cl
InChIInChI=1S/C19H19ClN2S3/c1-14-6-7-15(12-18(14)20)21-19(23)22(13-17-5-3-11-25-17)9-8-16-4-2-10-24-16/h2-7,10-12H,8-9,13H2,1H3,(H,21,23)
InChIKeyDHVOJVWQDAJSDP-UHFFFAOYSA-N
MW407.03 g/mol
LogP6.21
Rot. Bonds6

About 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea

3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 8561785) has the molecular formula C19H19ClN2S3 and a molecular weight of 407.03 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID8561785
Molecular FormulaC19H19ClN2S3
Molecular Weight407.03 g/mol
Exact Mass406.04
IUPAC Name3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCc2cccs2)Cc2cccs2)cc1Cl
InChIInChI=1S/C19H19ClN2S3/c1-14-6-7-15(12-18(14)20)21-19(23)22(13-17-5-3-11-25-17)9-8-16-4-2-10-24-16/h2-7,10-12H,8-9,13H2,1H3,(H,21,23)
InChIKeyDHVOJVWQDAJSDP-UHFFFAOYSA-N
XLogP6.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.03
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7988182
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528930
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 134113632

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 8561785) is 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(CCc2cccs2)Cc2cccs2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DHVOJVWQDAJSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2S3/c1-14-6-7-15(12-18(14)20)21-19(23)22(13-17-5-3-11-25-17)9-8-16-4-2-10-24-16/h2-7,10-12H,8-9,13H2,1H3,(H,21,23).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 407.03 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 8561785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).