4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide

C10H14ClN3O3S2 — CID 114815307

IUPAC4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
SMILESCOCCNS(=O)(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C10H14ClN3O3S2/c1-17-5-4-13-19(15,16)14-9-6-7(11)2-3-8(9)10(12)18/h2-3,6,13-14H,4-5H2,1H3,(H2,12,18)
InChIKeyGKIWPEKNPJUEBO-UHFFFAOYSA-N
MW323.83 g/mol
LogP0.87
Rot. Bonds7

About 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide

4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide (PubChem CID 114815307) has the molecular formula C10H14ClN3O3S2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
PubChem CID114815307
Molecular FormulaC10H14ClN3O3S2
Molecular Weight323.83 g/mol
Exact Mass323.02
IUPAC Name4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
SMILESCOCCNS(=O)(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C10H14ClN3O3S2/c1-17-5-4-13-19(15,16)14-9-6-7(11)2-3-8(9)10(12)18/h2-3,6,13-14H,4-5H2,1H3,(H2,12,18)
InChIKeyGKIWPEKNPJUEBO-UHFFFAOYSA-N
XLogP0.87
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N'-hydroxy-2-(2-methoxyethylsulfamoylamino)benzenecarboximidamide
CID 114816595
2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
CID 114815185
4-amino-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814171
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
2-chloro-6-(2-methoxyethylsulfamoylamino)phenol
CID 114815567
4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814349
4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
CID 64917258
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814358
2-fluoro-4-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114002122

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide (CID 114815307) is 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide is COCCNS(=O)(=O)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide?
The InChIKey is GKIWPEKNPJUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S2/c1-17-5-4-13-19(15,16)14-9-6-7(11)2-3-8(9)10(12)18/h2-3,6,13-14H,4-5H2,1H3,(H2,12,18).
What are the key properties of 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide?
4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide has a molecular weight of 323.83 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide is sourced from PubChem (CID 114815307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).