N-(2-phenylethyl)thiomorpholine-4-carbothioamide

C13H18N2S2 — CID 3686189

IUPACN-(2-phenylethyl)thiomorpholine-4-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCSCC1
InChIInChI=1S/C13H18N2S2/c16-13(15-8-10-17-11-9-15)14-7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,14,16)
InChIKeyWTDAIOYCIZUTJN-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.15
Rot. Bonds3

About N-(2-phenylethyl)thiomorpholine-4-carbothioamide

N-(2-phenylethyl)thiomorpholine-4-carbothioamide (PubChem CID 3686189) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is N-(2-phenylethyl)thiomorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)thiomorpholine-4-carbothioamide
PubChem CID3686189
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC NameN-(2-phenylethyl)thiomorpholine-4-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCSCC1
InChIInChI=1S/C13H18N2S2/c16-13(15-8-10-17-11-9-15)14-7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,14,16)
InChIKeyWTDAIOYCIZUTJN-UHFFFAOYSA-N
XLogP2.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
CID 118725427
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
N-(2-phenylethyl)ethanethioamide
CID 58678856
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 19574397
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
3-[2-(1,4-thiazepane-4-carbonylamino)ethyl]benzoic acid
CID 63793523
4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
CID 2225306
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
N-[3-(2-phenylethoxy)propyl]thiomorpholine-4-carboxamide
CID 52711041
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 8500127
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)thiomorpholine-4-carbothioamide?
The IUPAC name of N-(2-phenylethyl)thiomorpholine-4-carbothioamide (CID 3686189) is N-(2-phenylethyl)thiomorpholine-4-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)thiomorpholine-4-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)thiomorpholine-4-carbothioamide is S=C(NCCc1ccccc1)N1CCSCC1.
What is the InChIKey of N-(2-phenylethyl)thiomorpholine-4-carbothioamide?
The InChIKey is WTDAIOYCIZUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c16-13(15-8-10-17-11-9-15)14-7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,14,16).
What are the key properties of N-(2-phenylethyl)thiomorpholine-4-carbothioamide?
N-(2-phenylethyl)thiomorpholine-4-carbothioamide has a molecular weight of 266.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)thiomorpholine-4-carbothioamide is sourced from PubChem (CID 3686189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).