tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate

C16H23N5O2S — CID 151273286

IUPACtert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate
SMILESCc1c(N(CCN)C(N)=S)ccc2c1ncn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N5O2S/c1-10-11(20(8-7-17)14(18)24)5-6-12-13(10)19-9-21(12)15(22)23-16(2,3)4/h5-6,9H,7-8,17H2,1-4H3,(H2,18,24)
InChIKeyNWVCCFUTIPFWBC-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate

tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate (PubChem CID 151273286) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate
PubChem CID151273286
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate
SMILESCc1c(N(CCN)C(N)=S)ccc2c1ncn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N5O2S/c1-10-11(20(8-7-17)14(18)24)5-6-12-13(10)19-9-21(12)15(22)23-16(2,3)4/h5-6,9H,7-8,17H2,1-4H3,(H2,18,24)
InChIKeyNWVCCFUTIPFWBC-UHFFFAOYSA-N
XLogP2.14
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate (CID 151273286) is tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate is Cc1c(N(CCN)C(N)=S)ccc2c1ncn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate?
The InChIKey is NWVCCFUTIPFWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-10-11(20(8-7-17)14(18)24)5-6-12-13(10)19-9-21(12)15(22)23-16(2,3)4/h5-6,9H,7-8,17H2,1-4H3,(H2,18,24).
What are the key properties of tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate?
tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-aminoethyl(carbamothioyl)amino]-4-methylbenzimidazole-1-carboxylate is sourced from PubChem (CID 151273286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).