1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea

C11H11ClN4S2 — CID 4905309

IUPAC1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea
SMILESCCN(C(N)=S)c1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C11H11ClN4S2/c1-2-16(10(13)17)11-15-14-9(18-11)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H2,13,17)
InChIKeyLSTKMVIPRBDGPO-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.93
Rot. Bonds3

About 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea

1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea (PubChem CID 4905309) has the molecular formula C11H11ClN4S2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea
PubChem CID4905309
Molecular FormulaC11H11ClN4S2
Molecular Weight298.82 g/mol
Exact Mass298.01
IUPAC Name1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea
SMILESCCN(C(N)=S)c1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C11H11ClN4S2/c1-2-16(10(13)17)11-15-14-9(18-11)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H2,13,17)
InChIKeyLSTKMVIPRBDGPO-UHFFFAOYSA-N
XLogP2.93
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 122064778
3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]propanenitrile
CID 133466855
[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid
CID 10827169
2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
CID 82431582
N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 174634834
2-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid
CID 122060563
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(diethylamino)pentanamide
CID 19256797
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropanamide
CID 1451659
3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 119745140
2-(2-chlorophenyl)-1,3-thiazol-5-amine
CID 96589915
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 16813775
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-carbonitrile
CID 164662938

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea?
The IUPAC name of 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea (CID 4905309) is 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea?
The canonical SMILES for 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea is CCN(C(N)=S)c1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea?
The InChIKey is LSTKMVIPRBDGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S2/c1-2-16(10(13)17)11-15-14-9(18-11)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3,(H2,13,17).
What are the key properties of 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea?
1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea has a molecular weight of 298.82 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea is sourced from PubChem (CID 4905309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).