1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea

C22H17Cl2N3S — CID 4225828

IUPAC1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C22H17Cl2N3S/c1-14-11-18(19(13-25)15-7-9-16(23)10-8-15)20(24)12-21(14)27-22(28)26-17-5-3-2-4-6-17/h2-12,19H,1H3,(H2,26,27,28)
InChIKeyHFAPXJGJRKJOFS-UHFFFAOYSA-N
MW426.37 g/mol
LogP6.77
Rot. Bonds4

About 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea

1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea (PubChem CID 4225828) has the molecular formula C22H17Cl2N3S and a molecular weight of 426.37 g/mol. Its IUPAC name is 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
PubChem CID4225828
Molecular FormulaC22H17Cl2N3S
Molecular Weight426.37 g/mol
Exact Mass425.05
IUPAC Name1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C22H17Cl2N3S/c1-14-11-18(19(13-25)15-7-9-16(23)10-8-15)20(24)12-21(14)27-22(28)26-17-5-3-2-4-6-17/h2-12,19H,1H3,(H2,26,27,28)
InChIKeyHFAPXJGJRKJOFS-UHFFFAOYSA-N
XLogP6.77
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea (CID 4225828) is 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea?
The InChIKey is HFAPXJGJRKJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3S/c1-14-11-18(19(13-25)15-7-9-16(23)10-8-15)20(24)12-21(14)27-22(28)26-17-5-3-2-4-6-17/h2-12,19H,1H3,(H2,26,27,28).
What are the key properties of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea?
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea has a molecular weight of 426.37 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea is sourced from PubChem (CID 4225828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).