1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

C18H30N4S — CID 111557378

IUPAC1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCC1(Sc2ccccc2)CC1)NCC(C)(C)N(C)C
InChIInChI=1S/C18H30N4S/c1-17(2,22(4)5)13-20-16(19-3)21-14-18(11-12-18)23-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3,(H2,19,20,21)
InChIKeyAKCNBIBLYGFESZ-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557378) has the molecular formula C18H30N4S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557378
Molecular FormulaC18H30N4S
Molecular Weight334.53 g/mol
Exact Mass334.22
IUPAC Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCC1(Sc2ccccc2)CC1)NCC(C)(C)N(C)C
InChIInChI=1S/C18H30N4S/c1-17(2,22(4)5)13-20-16(19-3)21-14-18(11-12-18)23-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3,(H2,19,20,21)
InChIKeyAKCNBIBLYGFESZ-UHFFFAOYSA-N
XLogP2.82
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557039
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557715
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557735
4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557360
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111557033
N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557028
N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111557014
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557378) is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is C/N=C(/NCC1(Sc2ccccc2)CC1)NCC(C)(C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is AKCNBIBLYGFESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S/c1-17(2,22(4)5)13-20-16(19-3)21-14-18(11-12-18)23-15-9-7-6-8-10-15/h6-10H,11-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 334.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).