1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide

C14H31IN4S — CID 119156787

IUPAC1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)NC(C)(C)C.I
InChIInChI=1S/C14H30N4S.HI/c1-7-15-12(17-13(2,3)4)16-10-14(18(5)6)8-9-19-11-14;/h7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyQCDJVDOMNLQTEQ-UHFFFAOYSA-N
MW414.40 g/mol
LogP2.40
Rot. Bonds4

About 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide

1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 119156787) has the molecular formula C14H31IN4S and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID119156787
Molecular FormulaC14H31IN4S
Molecular Weight414.40 g/mol
Exact Mass414.13
IUPAC Name1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)NC(C)(C)C.I
InChIInChI=1S/C14H30N4S.HI/c1-7-15-12(17-13(2,3)4)16-10-14(18(5)6)8-9-19-11-14;/h7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyQCDJVDOMNLQTEQ-UHFFFAOYSA-N
XLogP2.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.40
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 119157920
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119156894
4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119157722
1-tert-butyl-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110966779
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472084
1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119140087
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156821
1-tert-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 110965066
1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine
CID 119140088
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-propylguanidine
CID 111228683
1-tert-butyl-3-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119140085
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111908024

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide (CID 119156787) is 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCSC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is QCDJVDOMNLQTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4S.HI/c1-7-15-12(17-13(2,3)4)16-10-14(18(5)6)8-9-19-11-14;/h7-11H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide?
1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 414.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 119156787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).