methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate

C30H43N5O3S — CID 51348928

IUPACmethyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2NCCC(C)C)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C30H43N5O3S/c1-6-7-8-18-35-26-14-13-22(29(36)38-5)20-25(26)33-28(35)23-11-9-12-24(27(23)31-17-15-21(2)3)34-30(39)32-16-10-19-37-4/h9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39)
InChIKeyVYQGSOPNTQJWTP-UHFFFAOYSA-N
MW553.77 g/mol
LogP6.46
Rot. Bonds15

About methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate

methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate (PubChem CID 51348928) has the molecular formula C30H43N5O3S and a molecular weight of 553.77 g/mol. Its IUPAC name is methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
PubChem CID51348928
Molecular FormulaC30H43N5O3S
Molecular Weight553.77 g/mol
Exact Mass553.31
IUPAC Namemethyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2NCCC(C)C)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C30H43N5O3S/c1-6-7-8-18-35-26-14-13-22(29(36)38-5)20-25(26)33-28(35)23-11-9-12-24(27(23)31-17-15-21(2)3)34-30(39)32-16-10-19-37-4/h9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39)
InChIKeyVYQGSOPNTQJWTP-UHFFFAOYSA-N
XLogP6.46
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate (CID 51348928) is methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate is CCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2NCCC(C)C)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
The InChIKey is VYQGSOPNTQJWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3S/c1-6-7-8-18-35-26-14-13-22(29(36)38-5)20-25(26)33-28(35)23-11-9-12-24(27(23)31-17-15-21(2)3)34-30(39)32-16-10-19-37-4/h9,11-14,20-21,31H,6-8,10,15-19H2,1-5H3,(H2,32,34,39).
What are the key properties of methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate has a molecular weight of 553.77 g/mol, XLogP of 6.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate is sourced from PubChem (CID 51348928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).