N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide

C23H34N4O3S2 — CID 3186757

IUPACN-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
SMILESCCOc1cc(NC(=S)NCCCN(CC)CC)c(OCC)cc1NC(=O)c1cccs1
InChIInChI=1S/C23H34N4O3S2/c1-5-27(6-2)13-10-12-24-23(31)26-18-16-19(29-7-3)17(15-20(18)30-8-4)25-22(28)21-11-9-14-32-21/h9,11,14-16H,5-8,10,12-13H2,1-4H3,(H,25,28)(H2,24,26,31)
InChIKeyDXLSHCFWUNUBHJ-UHFFFAOYSA-N
MW478.68 g/mol
LogP4.82
Rot. Bonds13

About N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide

N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide (PubChem CID 3186757) has the molecular formula C23H34N4O3S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
PubChem CID3186757
Molecular FormulaC23H34N4O3S2
Molecular Weight478.68 g/mol
Exact Mass478.21
IUPAC NameN-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
SMILESCCOc1cc(NC(=S)NCCCN(CC)CC)c(OCC)cc1NC(=O)c1cccs1
InChIInChI=1S/C23H34N4O3S2/c1-5-27(6-2)13-10-12-24-23(31)26-18-16-19(29-7-3)17(15-20(18)30-8-4)25-22(28)21-11-9-14-32-21/h9,11,14-16H,5-8,10,12-13H2,1-4H3,(H,25,28)(H2,24,26,31)
InChIKeyDXLSHCFWUNUBHJ-UHFFFAOYSA-N
XLogP4.82
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 54.82
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-(4-acetamido-2,5-diethoxyphenyl)thiophene-2-carboxamide
CID 863526
ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate
CID 3189536
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3690006
4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid
CID 1374365
N-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3874381
1-[3-(diethylamino)propyl]-3-thiophen-2-ylurea
CID 108889188
(2S)-N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]oxolane-2-carboxamide
CID 1138798
N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932
N-(pentylcarbamothioyl)thiophene-2-carboxamide
CID 19187814
N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 3186775
N-(hexylcarbamothioyl)thiophene-2-carboxamide
CID 19187816
N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]thiophene-2-carboxamide
CID 22459278

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide (CID 3186757) is N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide is CCOc1cc(NC(=S)NCCCN(CC)CC)c(OCC)cc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide?
The InChIKey is DXLSHCFWUNUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S2/c1-5-27(6-2)13-10-12-24-23(31)26-18-16-19(29-7-3)17(15-20(18)30-8-4)25-22(28)21-11-9-14-32-21/h9,11,14-16H,5-8,10,12-13H2,1-4H3,(H,25,28)(H2,24,26,31).
What are the key properties of N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide?
N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 4.82, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3186757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).