methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate

C17H25N5O2S2 — CID 169362567

IUPACmethyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(N2CCN(C)CC2)ccc1S(=O)(=O)C(C)C)NC#N
InChIInChI=1S/C17H25N5O2S2/c1-13(2)26(23,24)16-6-5-14(22-9-7-21(3)8-10-22)11-15(16)20-17(25-4)19-12-18/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)
InChIKeyRWSVDNVFZINVGI-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.04
Rot. Bonds4

About methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate

methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate (PubChem CID 169362567) has the molecular formula C17H25N5O2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
PubChem CID169362567
Molecular FormulaC17H25N5O2S2
Molecular Weight395.55 g/mol
Exact Mass395.14
IUPAC Namemethyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(N2CCN(C)CC2)ccc1S(=O)(=O)C(C)C)NC#N
InChIInChI=1S/C17H25N5O2S2/c1-13(2)26(23,24)16-6-5-14(22-9-7-21(3)8-10-22)11-15(16)20-17(25-4)19-12-18/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)
InChIKeyRWSVDNVFZINVGI-UHFFFAOYSA-N
XLogP2.04
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate (CID 169362567) is methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate is CS/C(=N\c1cc(N2CCN(C)CC2)ccc1S(=O)(=O)C(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate?
The InChIKey is RWSVDNVFZINVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S2/c1-13(2)26(23,24)16-6-5-14(22-9-7-21(3)8-10-22)11-15(16)20-17(25-4)19-12-18/h5-6,11,13H,7-10H2,1-4H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate?
methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate has a molecular weight of 395.55 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate is sourced from PubChem (CID 169362567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).