1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea

C19H23ClN2S — CID 8769838

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2S/c1-19(2,3)15-7-5-14(6-8-15)13-22(4)18(23)21-17-11-9-16(20)10-12-17/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyRCPMUZIHRRCBDV-UHFFFAOYSA-N
MW346.93 g/mol
LogP5.47
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea (PubChem CID 8769838) has the molecular formula C19H23ClN2S and a molecular weight of 346.93 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
PubChem CID8769838
Molecular FormulaC19H23ClN2S
Molecular Weight346.93 g/mol
Exact Mass346.13
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2S/c1-19(2,3)15-7-5-14(6-8-15)13-22(4)18(23)21-17-11-9-16(20)10-12-17/h5-12H,13H2,1-4H3,(H,21,23)
InChIKeyRCPMUZIHRRCBDV-UHFFFAOYSA-N
XLogP5.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.93
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
CID 8676775
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea (CID 8769838) is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea is CN(Cc1ccc(C(C)(C)C)cc1)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea?
The InChIKey is RCPMUZIHRRCBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2S/c1-19(2,3)15-7-5-14(6-8-15)13-22(4)18(23)21-17-11-9-16(20)10-12-17/h5-12H,13H2,1-4H3,(H,21,23).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea?
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea has a molecular weight of 346.93 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea is sourced from PubChem (CID 8769838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).