N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine

C16H21ClN2S2 — CID 66153910

IUPACN-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nc(CSc2ccccc2Cl)sc1CNC(C)(C)C
InChIInChI=1S/C16H21ClN2S2/c1-11-14(9-18-16(2,3)4)21-15(19-11)10-20-13-8-6-5-7-12(13)17/h5-8,18H,9-10H2,1-4H3
InChIKeySICPVHOJLFJUAK-UHFFFAOYSA-N
MW340.95 g/mol
LogP5.29
Rot. Bonds5

About N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine

N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66153910) has the molecular formula C16H21ClN2S2 and a molecular weight of 340.95 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
PubChem CID66153910
Molecular FormulaC16H21ClN2S2
Molecular Weight340.95 g/mol
Exact Mass340.08
IUPAC NameN-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nc(CSc2ccccc2Cl)sc1CNC(C)(C)C
InChIInChI=1S/C16H21ClN2S2/c1-11-14(9-18-16(2,3)4)21-15(19-11)10-20-13-8-6-5-7-12(13)17/h5-8,18H,9-10H2,1-4H3
InChIKeySICPVHOJLFJUAK-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine (CID 66153910) is N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine is Cc1nc(CSc2ccccc2Cl)sc1CNC(C)(C)C.
What is the InChIKey of N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is SICPVHOJLFJUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S2/c1-11-14(9-18-16(2,3)4)21-15(19-11)10-20-13-8-6-5-7-12(13)17/h5-8,18H,9-10H2,1-4H3.
What are the key properties of N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 340.95 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66153910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).