2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline

C14H17ClN2S2 — CID 43304515

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline
SMILESCC(C)(C)c1nc(CSc2c(N)cccc2Cl)cs1
InChIInChI=1S/C14H17ClN2S2/c1-14(2,3)13-17-9(8-19-13)7-18-12-10(15)5-4-6-11(12)16/h4-6,8H,7,16H2,1-3H3
InChIKeyVTKYRMRZSDUMRB-UHFFFAOYSA-N
MW312.89 g/mol
LogP4.97
Rot. Bonds3

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline

2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline (PubChem CID 43304515) has the molecular formula C14H17ClN2S2 and a molecular weight of 312.89 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline
PubChem CID43304515
Molecular FormulaC14H17ClN2S2
Molecular Weight312.89 g/mol
Exact Mass312.05
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline
SMILESCC(C)(C)c1nc(CSc2c(N)cccc2Cl)cs1
InChIInChI=1S/C14H17ClN2S2/c1-14(2,3)13-17-9(8-19-13)7-18-12-10(15)5-4-6-11(12)16/h4-6,8H,7,16H2,1-3H3
InChIKeyVTKYRMRZSDUMRB-UHFFFAOYSA-N
XLogP4.97
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-6-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63582766
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline
CID 43304518
2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 55665665
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 43304905
5-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 43250437
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
3-chloro-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]aniline
CID 43304600
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]aniline
CID 79763873
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
4-[(2,6-dichlorophenyl)sulfanylmethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole
CID 46083520
4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61318430

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline (CID 43304515) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline is CC(C)(C)c1nc(CSc2c(N)cccc2Cl)cs1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline?
The InChIKey is VTKYRMRZSDUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S2/c1-14(2,3)13-17-9(8-19-13)7-18-12-10(15)5-4-6-11(12)16/h4-6,8H,7,16H2,1-3H3.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline has a molecular weight of 312.89 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline is sourced from PubChem (CID 43304515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).