[[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea

C23H30N6S — CID 76572603

IUPAC[[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(N3CCN(C4CCCCC4)CC3)nc2)cc1
InChIInChI=1S/C23H30N6S/c24-23(30)27-26-16-18-6-8-19(9-7-18)20-10-11-22(25-17-20)29-14-12-28(13-15-29)21-4-2-1-3-5-21/h6-11,16-17,21H,1-5,12-15H2,(H3,24,27,30)
InChIKeyVZGWVZQLJZHPGV-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.37
Rot. Bonds5

About [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea

[[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea (PubChem CID 76572603) has the molecular formula C23H30N6S and a molecular weight of 422.60 g/mol. Its IUPAC name is [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea
PubChem CID76572603
Molecular FormulaC23H30N6S
Molecular Weight422.60 g/mol
Exact Mass422.23
IUPAC Name[[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(N3CCN(C4CCCCC4)CC3)nc2)cc1
InChIInChI=1S/C23H30N6S/c24-23(30)27-26-16-18-6-8-19(9-7-18)20-10-11-22(25-17-20)29-14-12-28(13-15-29)21-4-2-1-3-5-21/h6-11,16-17,21H,1-5,12-15H2,(H3,24,27,30)
InChIKeyVZGWVZQLJZHPGV-UHFFFAOYSA-N
XLogP3.37
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea (CID 76572603) is [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccc(N3CCN(C4CCCCC4)CC3)nc2)cc1.
What is the InChIKey of [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea?
The InChIKey is VZGWVZQLJZHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6S/c24-23(30)27-26-16-18-6-8-19(9-7-18)20-10-11-22(25-17-20)29-14-12-28(13-15-29)21-4-2-1-3-5-21/h6-11,16-17,21H,1-5,12-15H2,(H3,24,27,30).
What are the key properties of [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea?
[[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea has a molecular weight of 422.60 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).