1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea

C18H17Cl2N3OS — CID 17300379

IUPAC1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1)N1CCCC1
InChIInChI=1S/C18H17Cl2N3OS/c19-13-5-8-15(20)16(11-13)22-18(25)21-14-6-3-12(4-7-14)17(24)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2,(H2,21,22,25)
InChIKeyPZQIPWFOXQGGLQ-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.04
Rot. Bonds3

About 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea

1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea (PubChem CID 17300379) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
PubChem CID17300379
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1)N1CCCC1
InChIInChI=1S/C18H17Cl2N3OS/c19-13-5-8-15(20)16(11-13)22-18(25)21-14-6-3-12(4-7-14)17(24)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2,(H2,21,22,25)
InChIKeyPZQIPWFOXQGGLQ-UHFFFAOYSA-N
XLogP5.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.04
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

N-(2,5-dichlorophenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044703
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
N-(2,5-dichlorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841411
3,5-dichloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196698
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 17300942
N-(2,5-dichlorophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045546
N-(2,5-dichlorophenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102983
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
N-(3,4-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044373
3,5-dichloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167664

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea (CID 17300379) is 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea is O=C(c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1)N1CCCC1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
The InChIKey is PZQIPWFOXQGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c19-13-5-8-15(20)16(11-13)22-18(25)21-14-6-3-12(4-7-14)17(24)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2,(H2,21,22,25).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea has a molecular weight of 394.33 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 17300379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).