1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C16H31IN4OS — CID 119162005

IUPAC1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCN(CC2CC2)CC1.I
InChIInChI=1S/C16H30N4OS.HI/c1-17-15(18-11-16(21)6-9-22-12-16)19-14-4-7-20(8-5-14)10-13-2-3-13;/h13-14,21H,2-12H2,1H3,(H2,17,18,19);1H
InChIKeyHEJCTYPHWREYOB-UHFFFAOYSA-N
MW454.42 g/mol
LogP1.51
Rot. Bonds5

About 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119162005) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119162005
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCN(CC2CC2)CC1.I
InChIInChI=1S/C16H30N4OS.HI/c1-17-15(18-11-16(21)6-9-22-12-16)19-14-4-7-20(8-5-14)10-13-2-3-13;/h13-14,21H,2-12H2,1H3,(H2,17,18,19);1H
InChIKeyHEJCTYPHWREYOB-UHFFFAOYSA-N
XLogP1.51
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
CID 119162462
1-cyclobutyl-3-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119153825
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 119152692
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119162414
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162139
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162575
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 119149766
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119157534
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119156149
1-(2-cyclohexylcyclopropyl)-3-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylguanidine
CID 119161942

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 119162005) is 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1(O)CCSC1)NC1CCN(CC2CC2)CC1.I.
What is the InChIKey of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HEJCTYPHWREYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-17-15(18-11-16(21)6-9-22-12-16)19-14-4-7-20(8-5-14)10-13-2-3-13;/h13-14,21H,2-12H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119162005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).