acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate

C15H26N2OS — CID 142525072

IUPACacetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate
SMILESC#C.CC.CN.NC(=S)OCCCc1ccccc1
InChIInChI=1S/C10H13NOS.C2H6.C2H2.CH5N/c11-10(13)12-8-4-7-9-5-2-1-3-6-9;3*1-2/h1-3,5-6H,4,7-8H2,(H2,11,13);1-2H3;1-2H;2H2,1H3
InChIKeyUMTAJSCJCKWQRP-UHFFFAOYSA-N
MW282.45 g/mol
LogP2.73
Rot. Bonds4

About acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate

acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate (PubChem CID 142525072) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate.

Molecular Properties

Compound Nameacetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate
PubChem CID142525072
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Nameacetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate
SMILESC#C.CC.CN.NC(=S)OCCCc1ccccc1
InChIInChI=1S/C10H13NOS.C2H6.C2H2.CH5N/c11-10(13)12-8-4-7-9-5-2-1-3-6-9;3*1-2/h1-3,5-6H,4,7-8H2,(H2,11,13);1-2H3;1-2H;2H2,1H3
InChIKeyUMTAJSCJCKWQRP-UHFFFAOYSA-N
XLogP2.73
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

carbamothioic S-acid;O-(2-phenylethyl) carbamothioate
CID 118658866
bis(3-phenylpropyl) hexanedioate
CID 59854363
8-phenyloctyl carbamate
CID 67180735
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
tert-butyl 3-phenylpropyl carbonate
CID 24789021
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
CID 175978198
CID 175978198
bis(3-phenylpropyl) decanedioate
CID 91710064
acetylene;dodecylbenzene;ethane
CID 91021097
dihydroxy-(3-phenylpropoxy)-sulfanylidene-λ5-phosphane
CID 150954561
5-(2-phenylethoxy)pentanethioamide
CID 114996568

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate?
The IUPAC name of acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate (CID 142525072) is acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate.
What is the SMILES notation for acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate?
The canonical SMILES for acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate is C#C.CC.CN.NC(=S)OCCCc1ccccc1.
What is the InChIKey of acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate?
The InChIKey is UMTAJSCJCKWQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS.C2H6.C2H2.CH5N/c11-10(13)12-8-4-7-9-5-2-1-3-6-9;3*1-2/h1-3,5-6H,4,7-8H2,(H2,11,13);1-2H3;1-2H;2H2,1H3.
What are the key properties of acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate?
acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate has a molecular weight of 282.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate is sourced from PubChem (CID 142525072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).