[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea

C20H15N7S2 — CID 46703464

IUPAC[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea
SMILESN#Cc1c(NC(N)=S)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C20H15N7S2/c21-10-13-17(12-6-2-1-3-7-12)25-20(27-18(13)26-19(22)28)29-11-16-23-14-8-4-5-9-15(14)24-16/h1-9H,11H2,(H,23,24)(H3,22,25,26,27,28)
InChIKeyRREMYOIMWYVAQC-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.84
Rot. Bonds5

About [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea

[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea (PubChem CID 46703464) has the molecular formula C20H15N7S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea
PubChem CID46703464
Molecular FormulaC20H15N7S2
Molecular Weight417.52 g/mol
Exact Mass417.08
IUPAC Name[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea
SMILESN#Cc1c(NC(N)=S)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C20H15N7S2/c21-10-13-17(12-6-2-1-3-7-12)25-20(27-18(13)26-19(22)28)29-11-16-23-14-8-4-5-9-15(14)24-16/h1-9H,11H2,(H,23,24)(H3,22,25,26,27,28)
InChIKeyRREMYOIMWYVAQC-UHFFFAOYSA-N
XLogP3.84
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
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 [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea?
The IUPAC name of [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea (CID 46703464) is [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea.
What is the SMILES notation for [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea?
The canonical SMILES for [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea is N#Cc1c(NC(N)=S)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1.
What is the InChIKey of [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea?
The InChIKey is RREMYOIMWYVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7S2/c21-10-13-17(12-6-2-1-3-7-12)25-20(27-18(13)26-19(22)28)29-11-16-23-14-8-4-5-9-15(14)24-16/h1-9H,11H2,(H,23,24)(H3,22,25,26,27,28).
What are the key properties of [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea?
[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea has a molecular weight of 417.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-cyano-6-phenylpyrimidin-4-yl]thiourea is sourced from PubChem (CID 46703464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).