1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine

C16H22N2S2 — CID 115995796

IUPAC1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1Sc1nc(C)cs1
InChIInChI=1S/C16H22N2S2/c1-4-10-17-14(5-2)13-8-6-7-9-15(13)20-16-18-12(3)11-19-16/h6-9,11,14,17H,4-5,10H2,1-3H3
InChIKeyBWPBWHNAKOHXEN-UHFFFAOYSA-N
MW306.50 g/mol
LogP5.05
Rot. Bonds7

About 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine

1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine (PubChem CID 115995796) has the molecular formula C16H22N2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
PubChem CID115995796
Molecular FormulaC16H22N2S2
Molecular Weight306.50 g/mol
Exact Mass306.12
IUPAC Name1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1Sc1nc(C)cs1
InChIInChI=1S/C16H22N2S2/c1-4-10-17-14(5-2)13-8-6-7-9-15(13)20-16-18-12(3)11-19-16/h6-9,11,14,17H,4-5,10H2,1-3H3
InChIKeyBWPBWHNAKOHXEN-UHFFFAOYSA-N
XLogP5.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995903
1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
CID 112678605
N-[1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 82969605
N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
CID 112678548
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 115995801
1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
CID 107750878
N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 63531992
N-[1-(2-ethylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105019191
3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
N-[(4-methyl-1,3-thiazol-2-yl)-naphthalen-1-ylmethyl]propan-1-amine
CID 61330849
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 80893135
N-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
CID 112678616

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?
The IUPAC name of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine (CID 115995796) is 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine is CCCNC(CC)c1ccccc1Sc1nc(C)cs1.
What is the InChIKey of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?
The InChIKey is BWPBWHNAKOHXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S2/c1-4-10-17-14(5-2)13-8-6-7-9-15(13)20-16-18-12(3)11-19-16/h6-9,11,14,17H,4-5,10H2,1-3H3.
What are the key properties of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine?
1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine has a molecular weight of 306.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 115995796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).