1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea

C20H17Cl2N3S — CID 91086354

IUPAC1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccc(Cl)c1Cl)c1cccnc1
InChIInChI=1S/C20H17Cl2N3S/c1-13-6-2-3-8-15(13)19(14-7-5-11-23-12-14)25-20(26)24-17-10-4-9-16(21)18(17)22/h2-12,19H,1H3,(H2,24,25,26)
InChIKeyPZTAXZIUKQWNRY-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.77
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea

1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea (PubChem CID 91086354) has the molecular formula C20H17Cl2N3S and a molecular weight of 402.35 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea
PubChem CID91086354
Molecular FormulaC20H17Cl2N3S
Molecular Weight402.35 g/mol
Exact Mass401.05
IUPAC Name1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccc(Cl)c1Cl)c1cccnc1
InChIInChI=1S/C20H17Cl2N3S/c1-13-6-2-3-8-15(13)19(14-7-5-11-23-12-14)25-20(26)24-17-10-4-9-16(21)18(17)22/h2-12,19H,1H3,(H2,24,25,26)
InChIKeyPZTAXZIUKQWNRY-UHFFFAOYSA-N
XLogP5.77
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100657906
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
CID 133215757
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
N-[(S)-(2-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 100628969
(2-chloro-3-methylphenyl)-pyridin-3-ylmethanol
CID 114980240
methyl 4-chloro-3-[[(R)-(2-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100658976
N-[(2,3-dichlorophenyl)-pyridin-3-ylmethyl]propan-1-amine
CID 62791362
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8629060
1-(3-fluorophenyl)-3-[(R)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658558

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea (CID 91086354) is 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea is Cc1ccccc1C(NC(=S)Nc1cccc(Cl)c1Cl)c1cccnc1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea?
The InChIKey is PZTAXZIUKQWNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3S/c1-13-6-2-3-8-15(13)19(14-7-5-11-23-12-14)25-20(26)24-17-10-4-9-16(21)18(17)22/h2-12,19H,1H3,(H2,24,25,26).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea?
1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea has a molecular weight of 402.35 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[(2-methylphenyl)-pyridin-3-ylmethyl]thiourea is sourced from PubChem (CID 91086354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).