3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide

C14H16ClN3S2 — CID 102666263

IUPAC3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ncsc1CN(C)Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H16ClN3S2/c1-9-13(20-8-17-9)7-18(2)6-11-4-3-10(14(16)19)5-12(11)15/h3-5,8H,6-7H2,1-2H3,(H2,16,19)
InChIKeyRQUBVXXRUFGITD-UHFFFAOYSA-N
MW325.89 g/mol
LogP3.37
Rot. Bonds5

About 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide

3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 102666263) has the molecular formula C14H16ClN3S2 and a molecular weight of 325.89 g/mol. Its IUPAC name is 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID102666263
Molecular FormulaC14H16ClN3S2
Molecular Weight325.89 g/mol
Exact Mass325.05
IUPAC Name3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ncsc1CN(C)Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H16ClN3S2/c1-9-13(20-8-17-9)7-18(2)6-11-4-3-10(14(16)19)5-12(11)15/h3-5,8H,6-7H2,1-2H3,(H2,16,19)
InChIKeyRQUBVXXRUFGITD-UHFFFAOYSA-N
XLogP3.37
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide (CID 102666263) is 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide is Cc1ncsc1CN(C)Cc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is RQUBVXXRUFGITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S2/c1-9-13(20-8-17-9)7-18(2)6-11-4-3-10(14(16)19)5-12(11)15/h3-5,8H,6-7H2,1-2H3,(H2,16,19).
What are the key properties of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 325.89 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).