1-anilino-3-(2,5-dichlorophenyl)thiourea

C13H11Cl2N3S — CID 2731378

IUPAC1-anilino-3-(2,5-dichlorophenyl)thiourea
SMILESS=C(NNc1ccccc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11Cl2N3S/c14-9-6-7-11(15)12(8-9)16-13(19)18-17-10-4-2-1-3-5-10/h1-8,17H,(H2,16,18,19)
InChIKeyJUGIDNJIWDTNBP-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.31
Rot. Bonds3

About 1-anilino-3-(2,5-dichlorophenyl)thiourea

1-anilino-3-(2,5-dichlorophenyl)thiourea (PubChem CID 2731378) has the molecular formula C13H11Cl2N3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-anilino-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-anilino-3-(2,5-dichlorophenyl)thiourea
PubChem CID2731378
Molecular FormulaC13H11Cl2N3S
Molecular Weight312.23 g/mol
Exact Mass311.01
IUPAC Name1-anilino-3-(2,5-dichlorophenyl)thiourea
SMILESS=C(NNc1ccccc1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11Cl2N3S/c14-9-6-7-11(15)12(8-9)16-13(19)18-17-10-4-2-1-3-5-10/h1-8,17H,(H2,16,18,19)
InChIKeyJUGIDNJIWDTNBP-UHFFFAOYSA-N
XLogP4.31
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134093668
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-[(2-cyanoacetyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 146579570
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
CID 17299089
N-(2,5-dichlorophenyl)benzamide;hydroiodide
CID 175991469
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92970028

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-anilino-3-(2,5-dichlorophenyl)thiourea (CID 2731378) is 1-anilino-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-anilino-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-anilino-3-(2,5-dichlorophenyl)thiourea is S=C(NNc1ccccc1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-anilino-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is JUGIDNJIWDTNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S/c14-9-6-7-11(15)12(8-9)16-13(19)18-17-10-4-2-1-3-5-10/h1-8,17H,(H2,16,18,19).
What are the key properties of 1-anilino-3-(2,5-dichlorophenyl)thiourea?
1-anilino-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 312.23 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 2731378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).