N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide

C21H30N4O2S2 — CID 139686568

IUPACN-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide
SMILESCN(C)Cc1cc(OCCCNC(=O)CCCNC(=S)Nc2ccccc2)cs1
InChIInChI=1S/C21H30N4O2S2/c1-25(2)15-19-14-18(16-29-19)27-13-7-12-22-20(26)10-6-11-23-21(28)24-17-8-4-3-5-9-17/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3,(H,22,26)(H2,23,24,28)
InChIKeyHPELPWVPZPNDAU-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.46
Rot. Bonds12

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

N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide (PubChem CID 139686568) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide.

Molecular Properties

Compound NameN-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide
PubChem CID139686568
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC NameN-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide
SMILESCN(C)Cc1cc(OCCCNC(=O)CCCNC(=S)Nc2ccccc2)cs1
InChIInChI=1S/C21H30N4O2S2/c1-25(2)15-19-14-18(16-29-19)27-13-7-12-22-20(26)10-6-11-23-21(28)24-17-8-4-3-5-9-17/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3,(H,22,26)(H2,23,24,28)
InChIKeyHPELPWVPZPNDAU-UHFFFAOYSA-N
XLogP3.46
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide
CID 139686641
4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686612
4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686583
4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686619
4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686572
4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686620
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
CID 10135570
3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
CID 3008623
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide?
The IUPAC name of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide (CID 139686568) is N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide.
What is the SMILES notation for N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide?
The canonical SMILES for N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide is CN(C)Cc1cc(OCCCNC(=O)CCCNC(=S)Nc2ccccc2)cs1.
What is the InChIKey of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide?
The InChIKey is HPELPWVPZPNDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-25(2)15-19-14-18(16-29-19)27-13-7-12-22-20(26)10-6-11-23-21(28)24-17-8-4-3-5-9-17/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3,(H,22,26)(H2,23,24,28).
What are the key properties of N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide?
N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide has a molecular weight of 434.63 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide is sourced from PubChem (CID 139686568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).