S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate

C19H20N2OS — CID 11759151

IUPACS-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccc(C#CCNc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C19H20N2OS/c1-15-10-12-16(13-11-15)7-6-14-20-17-8-4-5-9-18(17)23-19(22)21(2)3/h4-5,8-13,20H,14H2,1-3H3
InChIKeyXAPUROPSRBCARE-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.23
Rot. Bonds3

About S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate

S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 11759151) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID11759151
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameS-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccc(C#CCNc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C19H20N2OS/c1-15-10-12-16(13-11-15)7-6-14-20-17-8-4-5-9-18(17)23-19(22)21(2)3/h4-5,8-13,20H,14H2,1-3H3
InChIKeyXAPUROPSRBCARE-UHFFFAOYSA-N
XLogP4.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576978
S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579704
S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate
CID 122232724
2-fluoro-N-(3-phenylprop-2-ynyl)aniline
CID 55060373
S-(2,4-dimethylphenyl) N,N-dimethylcarbamothioate
CID 23250907
N-(3-phenylprop-2-ynyl)naphthalen-1-amine
CID 62340347
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline
CID 101032399
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2,2-diphenylacetamide
CID 90551907
N-[5-(4-methylphenyl)pent-4-ynyl]benzamide
CID 102443613
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate (CID 11759151) is S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate is Cc1ccc(C#CCNc2ccccc2SC(=O)N(C)C)cc1.
What is the InChIKey of S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is XAPUROPSRBCARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-15-10-12-16(13-11-15)7-6-14-20-17-8-4-5-9-18(17)23-19(22)21(2)3/h4-5,8-13,20H,14H2,1-3H3.
What are the key properties of S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 324.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 11759151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).