1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea

C13H14Cl2N4S2 — CID 166237256

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea
SMILESCC(NC(=S)NCCc1ccc(Cl)cc1Cl)c1csnn1
InChIInChI=1S/C13H14Cl2N4S2/c1-8(12-7-21-19-18-12)17-13(20)16-5-4-9-2-3-10(14)6-11(9)15/h2-3,6-8H,4-5H2,1H3,(H2,16,17,20)
InChIKeyXNEJGVLYBMWUDJ-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea

1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea (PubChem CID 166237256) has the molecular formula C13H14Cl2N4S2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea
PubChem CID166237256
Molecular FormulaC13H14Cl2N4S2
Molecular Weight361.32 g/mol
Exact Mass360.00
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea
SMILESCC(NC(=S)NCCc1ccc(Cl)cc1Cl)c1csnn1
InChIInChI=1S/C13H14Cl2N4S2/c1-8(12-7-21-19-18-12)17-13(20)16-5-4-9-2-3-10(14)6-11(9)15/h2-3,6-8H,4-5H2,1H3,(H2,16,17,20)
InChIKeyXNEJGVLYBMWUDJ-UHFFFAOYSA-N
XLogP3.61
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 105132366
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
1-[2-(2,4-dichlorophenyl)ethylamino]propan-2-ol
CID 60885182
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
1-(5-bromothiophen-2-yl)-N-[2-(2,4-dichlorophenyl)ethyl]ethanamine
CID 63422466
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 43095602
5-[1-[2-(2,4-dichlorophenyl)ethylamino]ethyl]benzene-1,3-diol
CID 107704995
4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
CID 18416499
5-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylpentanamide
CID 82017216
1-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014940

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea (CID 166237256) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea is CC(NC(=S)NCCc1ccc(Cl)cc1Cl)c1csnn1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea?
The InChIKey is XNEJGVLYBMWUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S2/c1-8(12-7-21-19-18-12)17-13(20)16-5-4-9-2-3-10(14)6-11(9)15/h2-3,6-8H,4-5H2,1H3,(H2,16,17,20).
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea?
1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea has a molecular weight of 361.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-(thiadiazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 166237256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).