[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea

C20H24FN5S — CID 76572119

IUPAC[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCc1ccccc1CN1CCN(c2ccc(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C20H24FN5S/c1-15-4-2-3-5-17(15)14-25-8-10-26(11-9-25)19-7-6-16(12-18(19)21)13-23-24-20(22)27/h2-7,12-13H,8-11,14H2,1H3,(H3,22,24,27)
InChIKeyPDNAANCMHCUBDN-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.62
Rot. Bonds5

About [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea

[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572119) has the molecular formula C20H24FN5S and a molecular weight of 385.51 g/mol. Its IUPAC name is [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572119
Molecular FormulaC20H24FN5S
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC Name[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCc1ccccc1CN1CCN(c2ccc(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C20H24FN5S/c1-15-4-2-3-5-17(15)14-25-8-10-26(11-9-25)19-7-6-16(12-18(19)21)13-23-24-20(22)27/h2-7,12-13H,8-11,14H2,1H3,(H3,22,24,27)
InChIKeyPDNAANCMHCUBDN-UHFFFAOYSA-N
XLogP2.62
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea
CID 76572363
[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572228
[[3-fluoro-4-[4-(3-fluorophenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572529
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76571919
[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76571999
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572167
[[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 [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572119) is [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is Cc1ccccc1CN1CCN(c2ccc(C=NNC(N)=S)cc2F)CC1.
What is the InChIKey of [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is PDNAANCMHCUBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5S/c1-15-4-2-3-5-17(15)14-25-8-10-26(11-9-25)19-7-6-16(12-18(19)21)13-23-24-20(22)27/h2-7,12-13H,8-11,14H2,1H3,(H3,22,24,27).
What are the key properties of [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 385.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).