methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate

C22H36N2S — CID 150391369

IUPACmethyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\C1CCCC1)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H36N2S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)24-22(25-7)23-18-10-8-9-11-18/h12-16,18H,8-11H2,1-7H3,(H,23,24)
InChIKeyHBTWGZZTPZXFKT-UHFFFAOYSA-N
MW360.61 g/mol
LogP7.13
Rot. Bonds5

About methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate

methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate (PubChem CID 150391369) has the molecular formula C22H36N2S and a molecular weight of 360.61 g/mol. Its IUPAC name is methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate
PubChem CID150391369
Molecular FormulaC22H36N2S
Molecular Weight360.61 g/mol
Exact Mass360.26
IUPAC Namemethyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\C1CCCC1)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H36N2S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)24-22(25-7)23-18-10-8-9-11-18/h12-16,18H,8-11H2,1-7H3,(H,23,24)
InChIKeyHBTWGZZTPZXFKT-UHFFFAOYSA-N
XLogP7.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate (CID 150391369) is methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate is CS/C(=N\C1CCCC1)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate?
The InChIKey is HBTWGZZTPZXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)24-22(25-7)23-18-10-8-9-11-18/h12-16,18H,8-11H2,1-7H3,(H,23,24).
What are the key properties of methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate?
methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate has a molecular weight of 360.61 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 150391369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).