N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide

C19H32N4O2S2 — CID 109438019

IUPACN-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C19H32N4O2S2/c1-3-20-19(23-15-8-5-9-16(14-15)27(25)4-2)22-12-7-11-21-18(24)17-10-6-13-26-17/h6,10,13,15-16H,3-5,7-9,11-12,14H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyKYSPSZQYWDPMPP-UHFFFAOYSA-N
MW412.63 g/mol
LogP2.50
Rot. Bonds9

About N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide

N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 109438019) has the molecular formula C19H32N4O2S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID109438019
Molecular FormulaC19H32N4O2S2
Molecular Weight412.63 g/mol
Exact Mass412.20
IUPAC NameN-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C19H32N4O2S2/c1-3-20-19(23-15-8-5-9-16(14-15)27(25)4-2)22-12-7-11-21-18(24)17-10-6-13-26-17/h6,10,13,15-16H,3-5,7-9,11-12,14H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyKYSPSZQYWDPMPP-UHFFFAOYSA-N
XLogP2.50
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 52.50
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

N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110991485
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110986618
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438636
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
N-[3-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111927090

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide (CID 109438019) is N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is KYSPSZQYWDPMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S2/c1-3-20-19(23-15-8-5-9-16(14-15)27(25)4-2)22-12-7-11-21-18(24)17-10-6-13-26-17/h6,10,13,15-16H,3-5,7-9,11-12,14H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 412.63 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 109438019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).