N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide

C12H15N5S — CID 54141515

IUPACN-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide
SMILESCN(C(=S)CCCc1nn[nH]n1)c1ccccc1
InChIInChI=1S/C12H15N5S/c1-17(10-6-3-2-4-7-10)12(18)9-5-8-11-13-15-16-14-11/h2-4,6-7H,5,8-9H2,1H3,(H,13,14,15,16)
InChIKeyOBKUODRBGSMRIE-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.99
Rot. Bonds5

About N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide

N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide (PubChem CID 54141515) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide
PubChem CID54141515
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC NameN-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide
SMILESCN(C(=S)CCCc1nn[nH]n1)c1ccccc1
InChIInChI=1S/C12H15N5S/c1-17(10-6-3-2-4-7-10)12(18)9-5-8-11-13-15-16-14-11/h2-4,6-7H,5,8-9H2,1H3,(H,13,14,15,16)
InChIKeyOBKUODRBGSMRIE-UHFFFAOYSA-N
XLogP1.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zolertine
CID 23669
1H-Tetrazole-5-ethanamine, N-phenyl-
CID 3041345
Zolertine Hydrochloride
CID 9817619
5H-tetraazol-5-one [4-(dimethylamino)phenyl]hydrazone
CID 4322627
N-hexyl-N-(2H-tetrazol-5-ylmethyl)aniline
CID 122191162
N-octyl-N-(2H-tetrazol-5-ylmethyl)aniline
CID 122191163
N-decyl-N-(2H-tetrazol-5-ylmethyl)aniline
CID 122191164
N-dodecyl-N-(2H-tetrazol-5-ylmethyl)aniline
CID 122191165
N-[(2-tert-butyltetrazol-5-yl)methyl]-N-prop-2-enylaniline
CID 132970638
4-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 69214563
1-(4-fluorophenyl)-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine
CID 85782346
4-fluoro-N-[2-(2H-tetrazol-5-yl)ethyl]aniline
CID 61367794

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide?
The IUPAC name of N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide (CID 54141515) is N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide?
The canonical SMILES for N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide is CN(C(=S)CCCc1nn[nH]n1)c1ccccc1.
What is the InChIKey of N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide?
The InChIKey is OBKUODRBGSMRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-17(10-6-3-2-4-7-10)12(18)9-5-8-11-13-15-16-14-11/h2-4,6-7H,5,8-9H2,1H3,(H,13,14,15,16).
What are the key properties of N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide?
N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide has a molecular weight of 261.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-4-(2H-tetrazol-5-yl)butanethioamide is sourced from PubChem (CID 54141515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).