1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea

C19H23ClN2S — CID 2731342

IUPAC1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H23ClN2S/c1-12(2)16-9-6-10-17(13(3)4)18(16)22-19(23)21-15-8-5-7-14(20)11-15/h5-13H,1-4H3,(H2,21,22,23)
InChIKeyBUQFNYKKLNHFCN-UHFFFAOYSA-N
MW346.93 g/mol
LogP6.40
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea

1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea (PubChem CID 2731342) has the molecular formula C19H23ClN2S and a molecular weight of 346.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
PubChem CID2731342
Molecular FormulaC19H23ClN2S
Molecular Weight346.93 g/mol
Exact Mass346.13
IUPAC Name1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H23ClN2S/c1-12(2)16-9-6-10-17(13(3)4)18(16)22-19(23)21-15-8-5-7-14(20)11-15/h5-13H,1-4H3,(H2,21,22,23)
InChIKeyBUQFNYKKLNHFCN-UHFFFAOYSA-N
XLogP6.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.93
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977015
1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
N-(3-Chloro-2-methylphenyl)thiourea
CID 2757700
1-(3-Chloro-2-methylphenyl)-3-propylthiourea
CID 2171168
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
N-(tert-butyl)-N'-(4-chloro-2-methylphenyl)thiourea
CID 972966
N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
CID 4671173
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
4-benzyl-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 881847
1-(3-Chlorophenyl)-3-[1-(3-isopropenylphenyl)-1-methyl-ethyl]urea
CID 675297
1-(3-Chloro-2-methylphenyl)-3-methylthiourea
CID 976431

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea (CID 2731342) is 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea is CC(C)c1cccc(C(C)C)c1NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea?
The InChIKey is BUQFNYKKLNHFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2S/c1-12(2)16-9-6-10-17(13(3)4)18(16)22-19(23)21-15-8-5-7-14(20)11-15/h5-13H,1-4H3,(H2,21,22,23).
What are the key properties of 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea?
1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea has a molecular weight of 346.93 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea is sourced from PubChem (CID 2731342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).