O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol

C19H29F2N5O4S — CID 143096299

IUPACO-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol
SMILESCC(O)CO.COC(=S)NC/C(N)=C/Nc1cc(F)c(N2CCN(C=O)CC2)c(F)c1
InChIInChI=1S/C16H21F2N5O2S.C3H8O2/c1-25-16(26)21-9-11(19)8-20-12-6-13(17)15(14(18)7-12)23-4-2-22(10-24)3-5-23;1-3(5)2-4/h6-8,10,20H,2-5,9,19H2,1H3,(H,21,26);3-5H,2H2,1H3/b11-8-;
InChIKeyQRBOGSSZVTZIGK-MKFZHGHUSA-N
MW461.54 g/mol
LogP0.34
Rot. Bonds7

About O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol

O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol (PubChem CID 143096299) has the molecular formula C19H29F2N5O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol.

Molecular Properties

Compound NameO-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol
PubChem CID143096299
Molecular FormulaC19H29F2N5O4S
Molecular Weight461.54 g/mol
Exact Mass461.19
IUPAC NameO-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol
SMILESCC(O)CO.COC(=S)NC/C(N)=C/Nc1cc(F)c(N2CCN(C=O)CC2)c(F)c1
InChIInChI=1S/C16H21F2N5O2S.C3H8O2/c1-25-16(26)21-9-11(19)8-20-12-6-13(17)15(14(18)7-12)23-4-2-22(10-24)3-5-23;1-3(5)2-4/h6-8,10,20H,2-5,9,19H2,1H3,(H,21,26);3-5H,2H2,1H3/b11-8-;
InChIKeyQRBOGSSZVTZIGK-MKFZHGHUSA-N
XLogP0.34
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol?
The IUPAC name of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol (CID 143096299) is O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol.
What is the SMILES notation for O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol?
The canonical SMILES for O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol is CC(O)CO.COC(=S)NC/C(N)=C/Nc1cc(F)c(N2CCN(C=O)CC2)c(F)c1.
What is the InChIKey of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol?
The InChIKey is QRBOGSSZVTZIGK-MKFZHGHUSA-N. The full InChI is InChI=1S/C16H21F2N5O2S.C3H8O2/c1-25-16(26)21-9-11(19)8-20-12-6-13(17)15(14(18)7-12)23-4-2-22(10-24)3-5-23;1-3(5)2-4/h6-8,10,20H,2-5,9,19H2,1H3,(H,21,26);3-5H,2H2,1H3/b11-8-;.
What are the key properties of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol?
O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol has a molecular weight of 461.54 g/mol, XLogP of 0.34, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol is sourced from PubChem (CID 143096299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).