1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea

C19H17Cl2N3S — CID 127042527

IUPAC1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
SMILESCc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3S/c1-12-7-8-13(2)24(12)18-6-4-3-5-17(18)23-19(25)22-14-9-10-15(20)16(21)11-14/h3-11H,1-2H3,(H2,22,23,25)
InChIKeyZCEPUYYLRPTOOI-UHFFFAOYSA-N
MW390.34 g/mol
LogP6.21
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea

1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea (PubChem CID 127042527) has the molecular formula C19H17Cl2N3S and a molecular weight of 390.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
PubChem CID127042527
Molecular FormulaC19H17Cl2N3S
Molecular Weight390.34 g/mol
Exact Mass389.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
SMILESCc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3S/c1-12-7-8-13(2)24(12)18-6-4-3-5-17(18)23-19(25)22-14-9-10-15(20)16(21)11-14/h3-11H,1-2H3,(H2,22,23,25)
InChIKeyZCEPUYYLRPTOOI-UHFFFAOYSA-N
XLogP6.21
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 8600237
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 19677462
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea
CID 2803925
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea (CID 127042527) is 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea is Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea?
The InChIKey is ZCEPUYYLRPTOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3S/c1-12-7-8-13(2)24(12)18-6-4-3-5-17(18)23-19(25)22-14-9-10-15(20)16(21)11-14/h3-11H,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea?
1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea has a molecular weight of 390.34 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea is sourced from PubChem (CID 127042527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).