[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea

C17H20ClN5OS — CID 76572534

IUPAC[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)o1
InChIInChI=1S/C17H20ClN5OS/c18-15-3-1-2-4-16(15)23-9-7-22(8-10-23)12-14-6-5-13(24-14)11-20-21-17(19)25/h1-6,11H,7-10,12H2,(H3,19,21,25)
InChIKeyBDPNXMGBYHJOTG-UHFFFAOYSA-N
MW377.90 g/mol
LogP2.42
Rot. Bonds5

About [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea

[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 76572534) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
PubChem CID76572534
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)o1
InChIInChI=1S/C17H20ClN5OS/c18-15-3-1-2-4-16(15)23-9-7-22(8-10-23)12-14-6-5-13(24-14)11-20-21-17(19)25/h1-6,11H,7-10,12H2,(H3,19,21,25)
InChIKeyBDPNXMGBYHJOTG-UHFFFAOYSA-N
XLogP2.42
TPSA70.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
CID 76572479
[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572228
[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62417134
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 21235204
[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76571919
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90866303
2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide
CID 43118126
[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572167
[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404

Frequently Asked Questions

What is the IUPAC name of [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea (CID 76572534) is [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)o1.
What is the InChIKey of [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is BDPNXMGBYHJOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5OS/c18-15-3-1-2-4-16(15)23-9-7-22(8-10-23)12-14-6-5-13(24-14)11-20-21-17(19)25/h1-6,11H,7-10,12H2,(H3,19,21,25).
What are the key properties of [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea?
[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 377.90 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 76572534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).