1-amino-3-(2,4,6-trichlorophenyl)thiourea

C7H6Cl3N3S — CID 2760688

IUPAC1-amino-3-(2,4,6-trichlorophenyl)thiourea
SMILESNNC(=S)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H6Cl3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeyIPEREKAJLQANCE-UHFFFAOYSA-N
MW270.57 g/mol
LogP2.81
Rot. Bonds1

About 1-amino-3-(2,4,6-trichlorophenyl)thiourea

1-amino-3-(2,4,6-trichlorophenyl)thiourea (PubChem CID 2760688) has the molecular formula C7H6Cl3N3S and a molecular weight of 270.57 g/mol. Its IUPAC name is 1-amino-3-(2,4,6-trichlorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2,4,6-trichlorophenyl)thiourea
PubChem CID2760688
Molecular FormulaC7H6Cl3N3S
Molecular Weight270.57 g/mol
Exact Mass268.93
IUPAC Name1-amino-3-(2,4,6-trichlorophenyl)thiourea
SMILESNNC(=S)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H6Cl3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeyIPEREKAJLQANCE-UHFFFAOYSA-N
XLogP2.81
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.57
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
4-(3-Chlorophenyl)thiosemicarbazide
CID 707050
N-(2,6-Dichlorophenyl)thiourea
CID 722776
1-(2,4-Dichlorophenyl)-2-thiourea
CID 2746442
3-Amino-1-(2,4-dichlorophenyl)thiourea
CID 1810299
4-(2,5-Dichlorophenyl)-3-thiosemicarbazide
CID 2758211
4-(3,4-Dichlorophenyl)-3-thiosemicarbazide
CID 1810302
4-(2,6-Dichlorophenyl)-3-thiosemicarbazide
CID 2758212
N-(2,4,6-Trichlorophenyl)thiourea
CID 2731098
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,4,6-trichlorophenyl)thiourea?
The IUPAC name of 1-amino-3-(2,4,6-trichlorophenyl)thiourea (CID 2760688) is 1-amino-3-(2,4,6-trichlorophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2,4,6-trichlorophenyl)thiourea?
The canonical SMILES for 1-amino-3-(2,4,6-trichlorophenyl)thiourea is NNC(=S)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-amino-3-(2,4,6-trichlorophenyl)thiourea?
The InChIKey is IPEREKAJLQANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-(2,4,6-trichlorophenyl)thiourea?
1-amino-3-(2,4,6-trichlorophenyl)thiourea has a molecular weight of 270.57 g/mol, XLogP of 2.81, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,4,6-trichlorophenyl)thiourea is sourced from PubChem (CID 2760688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).