S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride

C25H36Cl2N6O5S2 — CID 71471500

IUPACS-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride
SMILESCN(C)C(CSC(N)=O)CSC(N)=O.COC(=O)NCc1cc(/C(C)=N/OCc2cccc(C)n2)ccc1Cl.Cl
InChIInChI=1S/C18H20ClN3O3.C7H15N3O2S2.ClH/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3;1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h4-9H,10-11H2,1-3H3,(H,20,23);5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H/b22-13+;;
InChIKeyMRFNHFKHABQNLS-AFOQGCOTSA-N
MW635.64 g/mol
LogP4.80
Rot. Bonds11

About S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride

S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride (PubChem CID 71471500) has the molecular formula C25H36Cl2N6O5S2 and a molecular weight of 635.64 g/mol. Its IUPAC name is S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride.

Molecular Properties

Compound NameS-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride
PubChem CID71471500
Molecular FormulaC25H36Cl2N6O5S2
Molecular Weight635.64 g/mol
Exact Mass634.16
IUPAC NameS-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride
SMILESCN(C)C(CSC(N)=O)CSC(N)=O.COC(=O)NCc1cc(/C(C)=N/OCc2cccc(C)n2)ccc1Cl.Cl
InChIInChI=1S/C18H20ClN3O3.C7H15N3O2S2.ClH/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3;1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h4-9H,10-11H2,1-3H3,(H,20,23);5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H/b22-13+;;
InChIKeyMRFNHFKHABQNLS-AFOQGCOTSA-N
XLogP4.80
TPSA162.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.64
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride?
The IUPAC name of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride (CID 71471500) is S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride.
What is the SMILES notation for S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride?
The canonical SMILES for S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride is CN(C)C(CSC(N)=O)CSC(N)=O.COC(=O)NCc1cc(/C(C)=N/OCc2cccc(C)n2)ccc1Cl.Cl.
What is the InChIKey of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride?
The InChIKey is MRFNHFKHABQNLS-AFOQGCOTSA-N. The full InChI is InChI=1S/C18H20ClN3O3.C7H15N3O2S2.ClH/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3;1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h4-9H,10-11H2,1-3H3,(H,20,23);5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H/b22-13+;;.
What are the key properties of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride?
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride has a molecular weight of 635.64 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride is sourced from PubChem (CID 71471500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).