1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine

C18H32N4O2S — CID 119156149

IUPAC1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
SMILESC/N=C(\NCC1(O)CCC1)NC1CCC(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C18H32N4O2S/c1-19-17(20-13-18(24)7-2-8-18)21-15-5-3-14(4-6-15)16(23)22-9-11-25-12-10-22/h14-15,24H,2-13H2,1H3,(H2,19,20,21)
InChIKeyZADUMUTXTAOCSZ-UHFFFAOYSA-N
MW368.55 g/mol
LogP1.20
Rot. Bonds4

About 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine

1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine (PubChem CID 119156149) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
PubChem CID119156149
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
SMILESC/N=C(\NCC1(O)CCC1)NC1CCC(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C18H32N4O2S/c1-19-17(20-13-18(24)7-2-8-18)21-15-5-3-14(4-6-15)16(23)22-9-11-25-12-10-22/h14-15,24H,2-13H2,1H3,(H2,19,20,21)
InChIKeyZADUMUTXTAOCSZ-UHFFFAOYSA-N
XLogP1.20
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 51.20
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'}

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Related Compounds

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119152567
1-[(1-hydroxycyclobutyl)methyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]-2-methylguanidine
CID 119156095
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119156066
2-[[N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119158319
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162005
cyclopropyl(1,4-thiazepan-4-yl)methanone
CID 60773784
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
CID 119162462
N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 119309724
cycloheptyl(thiomorpholin-4-yl)methanone
CID 71934333
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-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827108

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine (CID 119156149) is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine is C/N=C(\NCC1(O)CCC1)NC1CCC(C(=O)N2CCSCC2)CC1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine?
The InChIKey is ZADUMUTXTAOCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-19-17(20-13-18(24)7-2-8-18)21-15-5-3-14(4-6-15)16(23)22-9-11-25-12-10-22/h14-15,24H,2-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine?
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine has a molecular weight of 368.55 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine is sourced from PubChem (CID 119156149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).