2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione

C11H14ClN3S — CID 134151970

IUPAC2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione
SMILESCN1N(c2ccc(Cl)cc2)C(=S)NC1(C)C
InChIInChI=1S/C11H14ClN3S/c1-11(2)13-10(16)15(14(11)3)9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,16)
InChIKeyJBKOJPCBEMJCCS-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.62
Rot. Bonds1

About 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione

2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione (PubChem CID 134151970) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione
PubChem CID134151970
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione
SMILESCN1N(c2ccc(Cl)cc2)C(=S)NC1(C)C
InChIInChI=1S/C11H14ClN3S/c1-11(2)13-10(16)15(14(11)3)9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,16)
InChIKeyJBKOJPCBEMJCCS-UHFFFAOYSA-N
XLogP2.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Di-p-chlorophenylthiourea
CID 2798589
4-Chlorophenyl-2-thiourea
CID 735843
1-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 737890
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
1-Amino-3-(4-chlorophenyl)-1-methylthiourea
CID 2060916
5-chloro-1-ethyl-1H-benzimidazole-2-thiol
CID 2744238
5-chloro-1-methyl-1H-benzo[d]imidazole-2-thiol
CID 10442740
2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
2(1H)-Pyrimidinethione, 1-(p-chlorophenyl)-3,4-dihydro-4,4,6-trimethyl-
CID 686413

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione (CID 134151970) is 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione is CN1N(c2ccc(Cl)cc2)C(=S)NC1(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione?
The InChIKey is JBKOJPCBEMJCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-11(2)13-10(16)15(14(11)3)9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,16).
What are the key properties of 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione?
2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione has a molecular weight of 255.77 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 134151970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).