3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

C19H21NOS2 — CID 46992953

IUPAC3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCSc1ccc(CN(Cc2ccc(C#CCO)s2)C2CC2)cc1
InChIInChI=1S/C19H21NOS2/c1-22-17-8-4-15(5-9-17)13-20(16-6-7-16)14-19-11-10-18(23-19)3-2-12-21/h4-5,8-11,16,21H,6-7,12-14H2,1H3
InChIKeyFUAYABWSVVCCSA-UHFFFAOYSA-N
MW343.52 g/mol
LogP3.98
Rot. Bonds6

About 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 46992953) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID46992953
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC Name3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCSc1ccc(CN(Cc2ccc(C#CCO)s2)C2CC2)cc1
InChIInChI=1S/C19H21NOS2/c1-22-17-8-4-15(5-9-17)13-20(16-6-7-16)14-19-11-10-18(23-19)3-2-12-21/h4-5,8-11,16,21H,6-7,12-14H2,1H3
InChIKeyFUAYABWSVVCCSA-UHFFFAOYSA-N
XLogP3.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[cyclopropyl(cyclopropylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 64521626
3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54994778
4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
CID 46998131
3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 64521221
3-[5-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 63712300
3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol
CID 102869751
3-[5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 105416381
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 79315415
N-[(4-methylsulfanylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 103519894
3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107484908
3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787224
3-[3-[[cyclopropyl(ethyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79710746

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 46992953) is 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is CSc1ccc(CN(Cc2ccc(C#CCO)s2)C2CC2)cc1.
What is the InChIKey of 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is FUAYABWSVVCCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-22-17-8-4-15(5-9-17)13-20(16-6-7-16)14-19-11-10-18(23-19)3-2-12-21/h4-5,8-11,16,21H,6-7,12-14H2,1H3.
What are the key properties of 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 343.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 46992953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).