[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea

C19H28FN5S — CID 76572363

IUPAC[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(CC3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C19H28FN5S/c20-17-12-16(13-22-23-19(21)26)6-7-18(17)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h6-7,12-13,15H,1-5,8-11,14H2,(H3,21,23,26)
InChIKeyFCZXMRCLCCNWFR-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.70
Rot. Bonds5

About [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea

[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea (PubChem CID 76572363) has the molecular formula C19H28FN5S and a molecular weight of 377.53 g/mol. Its IUPAC name is [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea
PubChem CID76572363
Molecular FormulaC19H28FN5S
Molecular Weight377.53 g/mol
Exact Mass377.20
IUPAC Name[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(CC3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C19H28FN5S/c20-17-12-16(13-22-23-19(21)26)6-7-18(17)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h6-7,12-13,15H,1-5,8-11,14H2,(H3,21,23,26)
InChIKeyFCZXMRCLCCNWFR-UHFFFAOYSA-N
XLogP2.70
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea (CID 76572363) is [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCN(CC3CCCCC3)CC2)c(F)c1.
What is the InChIKey of [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea?
The InChIKey is FCZXMRCLCCNWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5S/c20-17-12-16(13-22-23-19(21)26)6-7-18(17)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h6-7,12-13,15H,1-5,8-11,14H2,(H3,21,23,26).
What are the key properties of [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea?
[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea has a molecular weight of 377.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).