4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

C16H18ClN3OS — CID 972391

IUPAC4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H18ClN3OS/c17-13-3-1-4-14(11-13)19-6-8-20(9-7-19)16(22)18-12-15-5-2-10-21-15/h1-5,10-11H,6-9,12H2,(H,18,22)
InChIKeyNJZWRVOHAWZMCW-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.13
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 972391) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID972391
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H18ClN3OS/c17-13-3-1-4-14(11-13)19-6-8-20(9-7-19)16(22)18-12-15-5-2-10-21-15/h1-5,10-11H,6-9,12H2,(H,18,22)
InChIKeyNJZWRVOHAWZMCW-UHFFFAOYSA-N
XLogP3.13
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Furfuryl-3-phenyl-2-thiourea
CID 689750
1-(2-Chlorophenyl)-3-(furan-2-ylmethyl)thiourea
CID 2796408
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
N-(4-chlorophenyl)-N'-(2-furylmethyl)thiourea
CID 841941
4-chloro-N-(furan-2-ylmethyl)aniline
CID 968932
(2S)-1-(3,4-dichlorophenyl)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-N-(furan-2-ylmethyl)piperazine-2-carboxamide
CID 168290068
1-(3,4-dichlorophenyl)-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-N-(furan-2-ylmethyl)piperazine-2-carboxamide
CID 168292180
1-(4-Chlorophenyl)-4-(2-furylmethyl)piperazine
CID 764185
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 952829
N-[3-chloro-4-(difluoromethoxy)phenyl]-N'-(2-furylmethyl)thiourea
CID 971504
N-[2-(3-chloroanilino)-2-oxoethyl]furan-2-carboxamide
CID 2444301

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (CID 972391) is 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is NJZWRVOHAWZMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c17-13-3-1-4-14(11-13)19-6-8-20(9-7-19)16(22)18-12-15-5-2-10-21-15/h1-5,10-11H,6-9,12H2,(H,18,22).
What are the key properties of 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 335.86 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 972391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).