1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine

C19H24N4S — CID 129432524

IUPAC1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine
SMILESCN(/C(N)=N/Cc1nc2c(s1)C[C@@H](c1ccccc1)CC2)C1CC1
InChIInChI=1S/C19H24N4S/c1-23(15-8-9-15)19(20)21-12-18-22-16-10-7-14(11-17(16)24-18)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H2,20,21)/t14-/m0/s1
InChIKeyDPYPKAJQBJSOLY-AWEZNQCLSA-N
MW340.50 g/mol
LogP3.32
Rot. Bonds4

About 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine

1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine (PubChem CID 129432524) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine
PubChem CID129432524
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC Name1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine
SMILESCN(/C(N)=N/Cc1nc2c(s1)C[C@@H](c1ccccc1)CC2)C1CC1
InChIInChI=1S/C19H24N4S/c1-23(15-8-9-15)19(20)21-12-18-22-16-10-7-14(11-17(16)24-18)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H2,20,21)/t14-/m0/s1
InChIKeyDPYPKAJQBJSOLY-AWEZNQCLSA-N
XLogP3.32
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine (CID 129432524) is 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine is CN(/C(N)=N/Cc1nc2c(s1)C[C@@H](c1ccccc1)CC2)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine?
The InChIKey is DPYPKAJQBJSOLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4S/c1-23(15-8-9-15)19(20)21-12-18-22-16-10-7-14(11-17(16)24-18)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H2,20,21)/t14-/m0/s1.
What are the key properties of 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine?
1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine has a molecular weight of 340.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 129432524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).