1-(2,4-dichlorophenyl)-3-phenylthiourea

C13H10Cl2N2S — CID 800229

IUPAC1-(2,4-dichlorophenyl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2N2S/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18)
InChIKeyYTBLBUCXWXBYTR-UHFFFAOYSA-N
MW297.21 g/mol
LogP4.80
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-3-phenylthiourea

1-(2,4-dichlorophenyl)-3-phenylthiourea (PubChem CID 800229) has the molecular formula C13H10Cl2N2S and a molecular weight of 297.21 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-phenylthiourea
PubChem CID800229
Molecular FormulaC13H10Cl2N2S
Molecular Weight297.21 g/mol
Exact Mass295.99
IUPAC Name1-(2,4-dichlorophenyl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl2N2S/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18)
InChIKeyYTBLBUCXWXBYTR-UHFFFAOYSA-N
XLogP4.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 54.80
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

N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351
1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
CID 4120115
N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649161
1-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19629930
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
CID 87654984
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
1-anilino-3-(2,5-dichlorophenyl)thiourea
CID 2731378
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-phenylthiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-phenylthiourea (CID 800229) is 1-(2,4-dichlorophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-phenylthiourea?
The InChIKey is YTBLBUCXWXBYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2S/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18).
What are the key properties of 1-(2,4-dichlorophenyl)-3-phenylthiourea?
1-(2,4-dichlorophenyl)-3-phenylthiourea has a molecular weight of 297.21 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-phenylthiourea is sourced from PubChem (CID 800229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).