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

C20H19ClN2S2 — CID 4168237

IUPAC1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)N(Cc2ccccc2)Cc2cccs2)ccc1Cl
InChIInChI=1S/C20H19ClN2S2/c1-15-12-17(9-10-19(15)21)22-20(24)23(14-18-8-5-11-25-18)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,22,24)
InChIKeyHVYXNUXAQVAPRB-UHFFFAOYSA-N
MW386.97 g/mol
LogP6.11
Rot. Bonds5

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

1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4168237) has the molecular formula C20H19ClN2S2 and a molecular weight of 386.97 g/mol. Its IUPAC name is 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4168237
Molecular FormulaC20H19ClN2S2
Molecular Weight386.97 g/mol
Exact Mass386.07
IUPAC Name1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)N(Cc2ccccc2)Cc2cccs2)ccc1Cl
InChIInChI=1S/C20H19ClN2S2/c1-15-12-17(9-10-19(15)21)22-20(24)23(14-18-8-5-11-25-18)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,22,24)
InChIKeyHVYXNUXAQVAPRB-UHFFFAOYSA-N
XLogP6.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
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)thiourea
CID 7988182
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4168237) is 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cc(NC(=S)N(Cc2ccccc2)Cc2cccs2)ccc1Cl.
What is the InChIKey of 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is HVYXNUXAQVAPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2S2/c1-15-12-17(9-10-19(15)21)22-20(24)23(14-18-8-5-11-25-18)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,22,24).
What are the key properties of 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 386.97 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4168237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).