[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

C18H21ClN6S — CID 76571919

IUPAC[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN6S/c19-16-11-14(12-22-23-18(20)26)4-5-17(16)25-9-7-24(8-10-25)13-15-3-1-2-6-21-15/h1-6,11-12H,7-10,13H2,(H3,20,23,26)
InChIKeyZZVNCTCQQWZGCG-UHFFFAOYSA-N
MW388.93 g/mol
LogP2.22
Rot. Bonds5

About [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76571919) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76571919
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN6S/c19-16-11-14(12-22-23-18(20)26)4-5-17(16)25-9-7-24(8-10-25)13-15-3-1-2-6-21-15/h1-6,11-12H,7-10,13H2,(H3,20,23,26)
InChIKeyZZVNCTCQQWZGCG-UHFFFAOYSA-N
XLogP2.22
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 52.22
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

[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76571999
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572228
[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[3-fluoro-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572119
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea
CID 76572363
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19626880
1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 133330963
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76571919) is [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCN(Cc3ccccn3)CC2)c(Cl)c1.
What is the InChIKey of [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is ZZVNCTCQQWZGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c19-16-11-14(12-22-23-18(20)26)4-5-17(16)25-9-7-24(8-10-25)13-15-3-1-2-6-21-15/h1-6,11-12H,7-10,13H2,(H3,20,23,26).
What are the key properties of [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 388.93 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76571919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).