1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine

C16H26N4S — CID 119161868

IUPAC1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1(C)CC1)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C16H26N4S/c1-16(8-9-16)11-18-15(17-2)20(3)10-14-19-12-6-4-5-7-13(12)21-14/h4-11H2,1-3H3,(H,17,18)
InChIKeyQIMKBLGWYHBRDN-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.83
Rot. Bonds4

About 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine

1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (PubChem CID 119161868) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
PubChem CID119161868
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1(C)CC1)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C16H26N4S/c1-16(8-9-16)11-18-15(17-2)20(3)10-14-19-12-6-4-5-7-13(12)21-14/h4-11H2,1-3H3,(H,17,18)
InChIKeyQIMKBLGWYHBRDN-UHFFFAOYSA-N
XLogP2.83
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.83
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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Related Compounds

3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119157264
1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153736
3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119153744
3-[2-(diethylsulfamoyl)ethyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 111989619
1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
CID 109404784
1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158957
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991137
3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
CID 111984108
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110038808
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991136
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (CID 119161868) is 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is C/N=C(\NCC1(C)CC1)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The InChIKey is QIMKBLGWYHBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-16(8-9-16)11-18-15(17-2)20(3)10-14-19-12-6-4-5-7-13(12)21-14/h4-11H2,1-3H3,(H,17,18).
What are the key properties of 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine has a molecular weight of 306.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is sourced from PubChem (CID 119161868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).