N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide

C21H32N4O3S2 — CID 139686641

IUPACN-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide
SMILESCN(C)Cc1cc(OCCCNC(=O)CCCNC(=S)NCCc2ccco2)cs1
InChIInChI=1S/C21H32N4O3S2/c1-25(2)15-19-14-18(16-30-19)28-13-5-10-22-20(26)7-3-9-23-21(29)24-11-8-17-6-4-12-27-17/h4,6,12,14,16H,3,5,7-11,13,15H2,1-2H3,(H,22,26)(H2,23,24,29)
InChIKeyMCSFLYXUJZSWQD-UHFFFAOYSA-N
MW452.65 g/mol
LogP2.77
Rot. Bonds14

About N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide

N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide (PubChem CID 139686641) has the molecular formula C21H32N4O3S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide.

Molecular Properties

Compound NameN-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide
PubChem CID139686641
Molecular FormulaC21H32N4O3S2
Molecular Weight452.65 g/mol
Exact Mass452.19
IUPAC NameN-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide
SMILESCN(C)Cc1cc(OCCCNC(=O)CCCNC(=S)NCCc2ccco2)cs1
InChIInChI=1S/C21H32N4O3S2/c1-25(2)15-19-14-18(16-30-19)28-13-5-10-22-20(26)7-3-9-23-21(29)24-11-8-17-6-4-12-27-17/h4,6,12,14,16H,3,5,7-11,13,15H2,1-2H3,(H,22,26)(H2,23,24,29)
InChIKeyMCSFLYXUJZSWQD-UHFFFAOYSA-N
XLogP2.77
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide
CID 139686568
4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686583
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]thiourea
CID 113218414
3-(furan-2-yl)-N-(2-phenoxyethyl)propanamide
CID 78771849
N-[2-(4-chlorophenoxy)ethyl]-3-(furan-2-yl)propanamide
CID 31975278
4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686612
2-bromo-N-[2-(furan-2-yl)ethyl]acetamide
CID 63679731
N-[2-(furan-2-yl)ethyl]-4-hydroxypentanamide
CID 79201221
3-(ethylamino)-N-[2-(furan-2-yl)ethyl]propanamide
CID 62831565
N-[2-(furan-2-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 110733528
N-[2-(furan-2-yl)ethyl]-2-(3-methylphenoxy)acetamide
CID 110733552
3-(3,5-dimethylphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 17034727

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide?
The IUPAC name of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide (CID 139686641) is N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide.
What is the SMILES notation for N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide?
The canonical SMILES for N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide is CN(C)Cc1cc(OCCCNC(=O)CCCNC(=S)NCCc2ccco2)cs1.
What is the InChIKey of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide?
The InChIKey is MCSFLYXUJZSWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S2/c1-25(2)15-19-14-18(16-30-19)28-13-5-10-22-20(26)7-3-9-23-21(29)24-11-8-17-6-4-12-27-17/h4,6,12,14,16H,3,5,7-11,13,15H2,1-2H3,(H,22,26)(H2,23,24,29).
What are the key properties of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide?
N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide has a molecular weight of 452.65 g/mol, XLogP of 2.77, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide is sourced from PubChem (CID 139686641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).