propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

C19H29F2N5O2S — CID 134183680

IUPACpropan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C)C)[C@@H](C)C2)cc(C(F)F)cc1NC(=S)NN
InChIInChI=1S/C19H29F2N5O2S/c1-11(2)28-19(27)26-6-5-25(9-12(26)3)10-15-7-14(17(20)21)8-16(13(15)4)23-18(29)24-22/h7-8,11-12,17H,5-6,9-10,22H2,1-4H3,(H2,23,24,29)/t12-/m0/s1
InChIKeyGIBVKLFMLHEWGI-LBPRGKRZSA-N
MW429.54 g/mol
LogP3.14
Rot. Bonds5

About propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 134183680) has the molecular formula C19H29F2N5O2S and a molecular weight of 429.54 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID134183680
Molecular FormulaC19H29F2N5O2S
Molecular Weight429.54 g/mol
Exact Mass429.20
IUPAC Namepropan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C)C)[C@@H](C)C2)cc(C(F)F)cc1NC(=S)NN
InChIInChI=1S/C19H29F2N5O2S/c1-11(2)28-19(27)26-6-5-25(9-12(26)3)10-15-7-14(17(20)21)8-16(13(15)4)23-18(29)24-22/h7-8,11-12,17H,5-6,9-10,22H2,1-4H3,(H2,23,24,29)/t12-/m0/s1
InChIKeyGIBVKLFMLHEWGI-LBPRGKRZSA-N
XLogP3.14
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 134183680) is propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)OC(C)C)[C@@H](C)C2)cc(C(F)F)cc1NC(=S)NN.
What is the InChIKey of propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GIBVKLFMLHEWGI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H29F2N5O2S/c1-11(2)28-19(27)26-6-5-25(9-12(26)3)10-15-7-14(17(20)21)8-16(13(15)4)23-18(29)24-22/h7-8,11-12,17H,5-6,9-10,22H2,1-4H3,(H2,23,24,29)/t12-/m0/s1.
What are the key properties of propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-[[3-(aminocarbamothioylamino)-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134183680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).