2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide

C12H14N2S — CID 170464293

IUPAC2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
SMILESCNCCC#Cc1ccccc1C(N)=S
InChIInChI=1S/C12H14N2S/c1-14-9-5-4-7-10-6-2-3-8-11(10)12(13)15/h2-3,6,8,14H,5,9H2,1H3,(H2,13,15)
InChIKeyGIHYMLQWYHAJQS-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.28
Rot. Bonds3

About 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide

2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide (PubChem CID 170464293) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
PubChem CID170464293
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
SMILESCNCCC#Cc1ccccc1C(N)=S
InChIInChI=1S/C12H14N2S/c1-14-9-5-4-7-10-6-2-3-8-11(10)12(13)15/h2-3,6,8,14H,5,9H2,1H3,(H2,13,15)
InChIKeyGIHYMLQWYHAJQS-UHFFFAOYSA-N
XLogP1.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
CID 170465448
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464151
N-methyl-4-[2-(1H-pyrazol-5-yl)phenyl]but-3-yn-1-amine
CID 170465040
2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464205
2-pent-1-ynylbenzoic acid
CID 10419975
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide?
The IUPAC name of 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide (CID 170464293) is 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide.
What is the SMILES notation for 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide?
The canonical SMILES for 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide is CNCCC#Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide?
The InChIKey is GIHYMLQWYHAJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-14-9-5-4-7-10-6-2-3-8-11(10)12(13)15/h2-3,6,8,14H,5,9H2,1H3,(H2,13,15).
What are the key properties of 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide?
2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide has a molecular weight of 218.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide is sourced from PubChem (CID 170464293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).