N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide

C18H23N3O3S — CID 2207518

IUPACN-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccco3)CC2)c(OC)c1
InChIInChI=1S/C18H23N3O3S/c1-22-14-5-6-16(17(12-14)23-2)19-18(25)21-9-7-20(8-10-21)13-15-4-3-11-24-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,25)
InChIKeyGJUNZMYMSVREIL-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.81
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide

N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 2207518) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID2207518
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccco3)CC2)c(OC)c1
InChIInChI=1S/C18H23N3O3S/c1-22-14-5-6-16(17(12-14)23-2)19-18(25)21-9-7-20(8-10-21)13-15-4-3-11-24-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,25)
InChIKeyGJUNZMYMSVREIL-UHFFFAOYSA-N
XLogP2.81
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
5-{[5-(diethylamino)-2-furyl]methylene}-1-(2,4-dimethoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1004188
1-(2-Ethoxyphenyl)-4-(2-furylmethyl)piperazine
CID 591367
N-[4-(dimethylamino)benzyl]-N'-(4-ethoxyphenyl)-N-(2-furylmethyl)thiourea
CID 1237579
1-[[4-(Dimethylamino)phenyl]methyl]-1-(2-furanylmethyl)-3-(4-methoxyphenyl)thiourea
CID 1256804
N-(4-ethoxyphenyl)-N'-(2-furylmethyl)thiourea
CID 759714
1-(Furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 2245809
N-(2-furylmethyl)-N'-{4-[(4-methoxyphenyl)amino]phenyl}thiourea
CID 2960652
1-(2-Furylmethyl)-3-(2-methoxyphenyl)thiourea
CID 694028
4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 709304
1-(3,5-Dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea
CID 800267
4-(3-Methoxy-phenyl)-piperazine-1-carbothioic acid (furan-2-ylmethyl)-amide
CID 859085

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide (CID 2207518) is N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(Cc3ccco3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is GJUNZMYMSVREIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-22-14-5-6-16(17(12-14)23-2)19-18(25)21-9-7-20(8-10-21)13-15-4-3-11-24-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,19,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 361.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2207518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).