N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide

C24H38N4S2 — CID 11339809

IUPACN-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide
SMILESCCCCCCNC(=S)c1ccc(-c2ccc(C(=S)NCCCCCC)n2C)n1C
InChIInChI=1S/C24H38N4S2/c1-5-7-9-11-17-25-23(29)21-15-13-19(27(21)3)20-14-16-22(28(20)4)24(30)26-18-12-10-8-6-2/h13-16H,5-12,17-18H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIXQZHWRQAUXVSW-UHFFFAOYSA-N
MW446.73 g/mol
LogP5.72
Rot. Bonds13

About N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide

N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide (PubChem CID 11339809) has the molecular formula C24H38N4S2 and a molecular weight of 446.73 g/mol. Its IUPAC name is N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide.

Molecular Properties

Compound NameN-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide
PubChem CID11339809
Molecular FormulaC24H38N4S2
Molecular Weight446.73 g/mol
Exact Mass446.25
IUPAC NameN-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide
SMILESCCCCCCNC(=S)c1ccc(-c2ccc(C(=S)NCCCCCC)n2C)n1C
InChIInChI=1S/C24H38N4S2/c1-5-7-9-11-17-25-23(29)21-15-13-19(27(21)3)20-14-16-22(28(20)4)24(30)26-18-12-10-8-6-2/h13-16H,5-12,17-18H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIXQZHWRQAUXVSW-UHFFFAOYSA-N
XLogP5.72
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide
CID 102100264
1-butyl-3-heptylthiourea
CID 19650868
N,N'-didodecylheptanedithioamide
CID 23451988
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-benzyl-3-undecylthiourea
CID 19651318
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-dodecyl-3-methylthiourea
CID 5151745
octylcarbamothioylazanium bromide
CID 172750570
O-methyl N-octadecylcarbamothioate
CID 3568843
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407
1-pentyl-3-tritylthiourea
CID 2828020

Frequently Asked Questions

What is the IUPAC name of N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide?
The IUPAC name of N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide (CID 11339809) is N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide.
What is the SMILES notation for N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide?
The canonical SMILES for N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide is CCCCCCNC(=S)c1ccc(-c2ccc(C(=S)NCCCCCC)n2C)n1C.
What is the InChIKey of N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide?
The InChIKey is IXQZHWRQAUXVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4S2/c1-5-7-9-11-17-25-23(29)21-15-13-19(27(21)3)20-14-16-22(28(20)4)24(30)26-18-12-10-8-6-2/h13-16H,5-12,17-18H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide?
N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide has a molecular weight of 446.73 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide is sourced from PubChem (CID 11339809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).