1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea

C25H26N4S — CID 1385334

IUPAC1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C25H26N4S/c1-18-10-12-19(13-11-18)26-25(30)27-29-16-14-28(15-17-29)24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24H,14-17H2,1H3,(H2,26,27,30)
InChIKeyXMOKZRPDLXBTHS-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.58
Rot. Bonds3

About 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea

1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea (PubChem CID 1385334) has the molecular formula C25H26N4S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea
PubChem CID1385334
Molecular FormulaC25H26N4S
Molecular Weight414.58 g/mol
Exact Mass414.19
IUPAC Name1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C25H26N4S/c1-18-10-12-19(13-11-18)26-25(30)27-29-16-14-28(15-17-29)24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24H,14-17H2,1H3,(H2,26,27,30)
InChIKeyXMOKZRPDLXBTHS-UHFFFAOYSA-N
XLogP4.58
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)thiourea
CID 12881179
1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea
CID 941685
1-(9H-fluoren-9-yl)-4-methylpiperazine;dihydrochloride
CID 24842181
1-(4-benzylpiperazin-1-yl)-3-phenylthiourea
CID 154358323
1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea
CID 139234961
1-(4-methylphenyl)-3-(2-oxo-1,3-dihydroindol-3-yl)thiourea
CID 4202699
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
CID 118133668
1-morpholin-4-yl-3-(4-phenoxyphenyl)thiourea
CID 891971
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 72550463
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea (CID 1385334) is 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea?
The InChIKey is XMOKZRPDLXBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4S/c1-18-10-12-19(13-11-18)26-25(30)27-29-16-14-28(15-17-29)24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24H,14-17H2,1H3,(H2,26,27,30).
What are the key properties of 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea?
1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea has a molecular weight of 414.58 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 1385334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).