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

C11H13ClN4OS2 — CID 116509048

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H13ClN4OS2/c1-6(5-17-2)13-11(18)14-9-7(12)3-4-8-10(9)16-19-15-8/h3-4,6H,5H2,1-2H3,(H2,13,14,18)
InChIKeyBFLPNFPNRRDHCE-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.67
Rot. Bonds4

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

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 116509048) has the molecular formula C11H13ClN4OS2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea
PubChem CID116509048
Molecular FormulaC11H13ClN4OS2
Molecular Weight316.84 g/mol
Exact Mass316.02
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H13ClN4OS2/c1-6(5-17-2)13-11(18)14-9-7(12)3-4-8-10(9)16-19-15-8/h3-4,6H,5H2,1-2H3,(H2,13,14,18)
InChIKeyBFLPNFPNRRDHCE-UHFFFAOYSA-N
XLogP2.67
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
5-chloro-N-(2-methoxy-1-phenylethyl)-2,1,3-benzothiadiazol-4-amine
CID 103464333
1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 115577737
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile
CID 65476242
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-(4-chlorophenyl)ethanol
CID 65476042
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 133203198
2-amino-N-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-2-oxoethyl]acetamide
CID 65475114

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea (CID 116509048) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is BFLPNFPNRRDHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS2/c1-6(5-17-2)13-11(18)14-9-7(12)3-4-8-10(9)16-19-15-8/h3-4,6H,5H2,1-2H3,(H2,13,14,18).
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 316.84 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 116509048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).