[N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate

C21H29N3O3S2 — CID 142922855

IUPAC[N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C/S/C(N)=N/C(=O)[C@]1(c2ccc(S(=O)(=O)C(C)C)cc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C21H29N3O3S2/c1-14(2)29(26,27)17-10-8-16(9-11-17)21(19(25)24-20(23)28-13-22)12-18(21)15-6-4-3-5-7-15/h8-11,13-15,18,22H,3-7,12H2,1-2H3,(H2,23,24,25)/b22-13+/t18-,21-/m0/s1
InChIKeyYTQZCVXVTDLJHR-ZGYKXIANSA-N
MW435.62 g/mol
LogP3.89
Rot. Bonds6

About [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate

[N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate (PubChem CID 142922855) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate.

Molecular Properties

Compound Name[N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate
PubChem CID142922855
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name[N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate
SMILES[H]/N=C/S/C(N)=N/C(=O)[C@]1(c2ccc(S(=O)(=O)C(C)C)cc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C21H29N3O3S2/c1-14(2)29(26,27)17-10-8-16(9-11-17)21(19(25)24-20(23)28-13-22)12-18(21)15-6-4-3-5-7-15/h8-11,13-15,18,22H,3-7,12H2,1-2H3,(H2,23,24,25)/b22-13+/t18-,21-/m0/s1
InChIKeyYTQZCVXVTDLJHR-ZGYKXIANSA-N
XLogP3.89
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate?
The IUPAC name of [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate (CID 142922855) is [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate.
What is the SMILES notation for [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate?
The canonical SMILES for [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate is [H]/N=C/S/C(N)=N/C(=O)[C@]1(c2ccc(S(=O)(=O)C(C)C)cc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate?
The InChIKey is YTQZCVXVTDLJHR-ZGYKXIANSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-14(2)29(26,27)17-10-8-16(9-11-17)21(19(25)24-20(23)28-13-22)12-18(21)15-6-4-3-5-7-15/h8-11,13-15,18,22H,3-7,12H2,1-2H3,(H2,23,24,25)/b22-13+/t18-,21-/m0/s1.
What are the key properties of [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate?
[N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate has a molecular weight of 435.62 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(1R,2S)-2-cyclohexyl-1-(4-propan-2-ylsulfonylphenyl)cyclopropanecarbonyl]carbamimidoyl] methanimidothioate is sourced from PubChem (CID 142922855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).