1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide

C45H81N3S3 — CID 102100264

IUPAC1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide
SMILESCCCCCCCCCCCCNC(=S)c1cc(C(=S)NCCCCCCCCCCCC)cc(C(=S)NCCCCCCCCCCCC)c1
InChIInChI=1S/C45H81N3S3/c1-4-7-10-13-16-19-22-25-28-31-34-46-43(49)40-37-41(44(50)47-35-32-29-26-23-20-17-14-11-8-5-2)39-42(38-40)45(51)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-39H,4-36H2,1-3H3,(H,46,49)(H,47,50)(H,48,51)
InChIKeyLEUZJTBNMWKHFU-UHFFFAOYSA-N
MW760.36 g/mol
LogP14.24
Rot. Bonds36

About 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide

1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide (PubChem CID 102100264) has the molecular formula C45H81N3S3 and a molecular weight of 760.36 g/mol. Its IUPAC name is 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide
PubChem CID102100264
Molecular FormulaC45H81N3S3
Molecular Weight760.36 g/mol
Exact Mass759.56
IUPAC Name1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide
SMILESCCCCCCCCCCCCNC(=S)c1cc(C(=S)NCCCCCCCCCCCC)cc(C(=S)NCCCCCCCCCCCC)c1
InChIInChI=1S/C45H81N3S3/c1-4-7-10-13-16-19-22-25-28-31-34-46-43(49)40-37-41(44(50)47-35-32-29-26-23-20-17-14-11-8-5-2)39-42(38-40)45(51)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-39H,4-36H2,1-3H3,(H,46,49)(H,47,50)(H,48,51)
InChIKeyLEUZJTBNMWKHFU-UHFFFAOYSA-N
XLogP14.24
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.36
LogP ≤ 514.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-hexyl-5-[5-(hexylcarbamothioyl)-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carbothioamide
CID 11339809
1-butyl-3-heptylthiourea
CID 19650868
3-carbamothioyl-N-octylbenzamide
CID 115568179
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
N,N'-didodecylheptanedithioamide
CID 23451988
1-dodecyl-3-methylthiourea
CID 5151745
octylcarbamothioylazanium bromide
CID 172750570
O-methyl N-octadecylcarbamothioate
CID 3568843
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-amino-3-decylthiourea
CID 4614128
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide?
The IUPAC name of 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide (CID 102100264) is 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide.
What is the SMILES notation for 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide?
The canonical SMILES for 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide is CCCCCCCCCCCCNC(=S)c1cc(C(=S)NCCCCCCCCCCCC)cc(C(=S)NCCCCCCCCCCCC)c1.
What is the InChIKey of 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide?
The InChIKey is LEUZJTBNMWKHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H81N3S3/c1-4-7-10-13-16-19-22-25-28-31-34-46-43(49)40-37-41(44(50)47-35-32-29-26-23-20-17-14-11-8-5-2)39-42(38-40)45(51)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-39H,4-36H2,1-3H3,(H,46,49)(H,47,50)(H,48,51).
What are the key properties of 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide?
1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide has a molecular weight of 760.36 g/mol, XLogP of 14.24, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide is sourced from PubChem (CID 102100264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).