1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea

C16H16Cl2N2S — CID 17263553

IUPAC1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H16Cl2N2S/c1-10(2)11-3-6-13(7-4-11)19-16(21)20-15-9-12(17)5-8-14(15)18/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyQOMHANXFZKWUSH-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.93
Rot. Bonds3

About 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea

1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 17263553) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID17263553
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H16Cl2N2S/c1-10(2)11-3-6-13(7-4-11)19-16(21)20-15-9-12(17)5-8-14(15)18/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyQOMHANXFZKWUSH-UHFFFAOYSA-N
XLogP5.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.93
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-(2,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687857
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(2,5-dichlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
CID 19680524
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17300379
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712860
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-anilino-3-(2,5-dichlorophenyl)thiourea
CID 2731378

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea (CID 17263553) is 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is QOMHANXFZKWUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-10(2)11-3-6-13(7-4-11)19-16(21)20-15-9-12(17)5-8-14(15)18/h3-10H,1-2H3,(H2,19,20,21).
What are the key properties of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea?
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 339.29 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 17263553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).