N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C19H35N5OS — CID 111927221

IUPACN-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)NCCNC(=O)C1CC1
InChIInChI=1S/C19H35N5OS/c1-2-20-18(22-10-9-21-17(25)16-5-6-16)23-15-19(7-3-4-8-19)24-11-13-26-14-12-24/h16H,2-15H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyLYLSZIAHKAOSAW-UHFFFAOYSA-N
MW381.59 g/mol
LogP1.43
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111927221) has the molecular formula C19H35N5OS and a molecular weight of 381.59 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111927221
Molecular FormulaC19H35N5OS
Molecular Weight381.59 g/mol
Exact Mass381.26
IUPAC NameN-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)NCCNC(=O)C1CC1
InChIInChI=1S/C19H35N5OS/c1-2-20-18(22-10-9-21-17(25)16-5-6-16)23-15-19(7-3-4-8-19)24-11-13-26-14-12-24/h16H,2-15H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyLYLSZIAHKAOSAW-UHFFFAOYSA-N
XLogP1.43
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-propyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111228595
N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927900
1-ethyl-3-(2-methoxyethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111825960
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111827631
methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255239
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292624
1-propyl-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111811626
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111828431
1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688424
N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111637285
N-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111927159
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119152567

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111927221) is N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CC1(N2CCSCC2)CCCC1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is LYLSZIAHKAOSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5OS/c1-2-20-18(22-10-9-21-17(25)16-5-6-16)23-15-19(7-3-4-8-19)24-11-13-26-14-12-24/h16H,2-15H2,1H3,(H,21,25)(H2,20,22,23).
What are the key properties of N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 381.59 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111927221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).