2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide

C13H14ClN3O2S2 — CID 168580701

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NCc2cnc(Cl)s2)c(C(N)=S)cc1OC
InChIInChI=1S/C13H14ClN3O2S2/c1-18-10-3-8(12(15)20)9(4-11(10)19-2)16-5-7-6-17-13(14)21-7/h3-4,6,16H,5H2,1-2H3,(H2,15,20)
InChIKeyHYNJUTTVQWXEBR-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.06
Rot. Bonds6

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide (PubChem CID 168580701) has the molecular formula C13H14ClN3O2S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
PubChem CID168580701
Molecular FormulaC13H14ClN3O2S2
Molecular Weight343.86 g/mol
Exact Mass343.02
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NCc2cnc(Cl)s2)c(C(N)=S)cc1OC
InChIInChI=1S/C13H14ClN3O2S2/c1-18-10-3-8(12(15)20)9(4-11(10)19-2)16-5-7-6-17-13(14)21-7/h3-4,6,16H,5H2,1-2H3,(H2,15,20)
InChIKeyHYNJUTTVQWXEBR-UHFFFAOYSA-N
XLogP3.06
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide (CID 168580701) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide is COc1cc(NCc2cnc(Cl)s2)c(C(N)=S)cc1OC.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide?
The InChIKey is HYNJUTTVQWXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S2/c1-18-10-3-8(12(15)20)9(4-11(10)19-2)16-5-7-6-17-13(14)21-7/h3-4,6,16H,5H2,1-2H3,(H2,15,20).
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide has a molecular weight of 343.86 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 168580701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).