1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea

C9H10ClN5S2 — CID 125351710

IUPAC1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea
SMILESNCCNC(=S)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H10ClN5S2/c10-5-1-2-6-8(15-17-14-6)7(5)13-9(16)12-4-3-11/h1-2H,3-4,11H2,(H2,12,13,16)
InChIKeyLRKBMCGVKRPPMI-UHFFFAOYSA-N
MW287.80 g/mol
LogP1.59
Rot. Bonds3

About 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea

1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea (PubChem CID 125351710) has the molecular formula C9H10ClN5S2 and a molecular weight of 287.80 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea
PubChem CID125351710
Molecular FormulaC9H10ClN5S2
Molecular Weight287.80 g/mol
Exact Mass287.01
IUPAC Name1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea
SMILESNCCNC(=S)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H10ClN5S2/c10-5-1-2-6-8(15-17-14-6)7(5)13-9(16)12-4-3-11/h1-2H,3-4,11H2,(H2,12,13,16)
InChIKeyLRKBMCGVKRPPMI-UHFFFAOYSA-N
XLogP1.59
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tizanidine
CID 5487
Tizanidine Hydrochloride
CID 114869
Tizanidin e
CID 16413927
N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methylpropanamide
CID 1944394
2,1,3-Benzothiadiazol-4-amine, 5,7-dichloro-N-(4,5-dihydro-1H-imidazol-2-yl)-
CID 3039837
N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea
CID 2300643
Hydroxy tizanidine, (+-)-
CID 46781916
2-((5-Chloro-2,1,3-benzothiadiazol-4-yl)amino)-3,5-dihydro-4H-imidazol-4-one
CID 125355057
2-[(5-Chloro-2,1,3-benzothiadiazol-4-yl)amino]imidazolidinium chloride
CID 139061238
5-Chloro-N-[(4,4,5,5-~2~H_4_)-4,5-dihydro-1H-imidazol-2-yl]-2,1,3-benzothiadiazol-4-amine--hydrogen chloride (1/1)
CID 45359118
Tizanidine EP Impurity F
CID 90989638
5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine
CID 137523243

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea?
The IUPAC name of 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea (CID 125351710) is 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea.
What is the SMILES notation for 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea?
The canonical SMILES for 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea is NCCNC(=S)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea?
The InChIKey is LRKBMCGVKRPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5S2/c10-5-1-2-6-8(15-17-14-6)7(5)13-9(16)12-4-3-11/h1-2H,3-4,11H2,(H2,12,13,16).
What are the key properties of 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea?
1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea has a molecular weight of 287.80 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiourea is sourced from PubChem (CID 125351710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).