1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea

C26H36F2N4S2 — CID 4549456

IUPAC1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
SMILESFc1ccc(NC(=S)NCCCCCCCCCCCCNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H36F2N4S2/c27-21-11-15-23(16-12-21)31-25(33)29-19-9-7-5-3-1-2-4-6-8-10-20-30-26(34)32-24-17-13-22(28)14-18-24/h11-18H,1-10,19-20H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyOQSQLOLKIZFZHV-UHFFFAOYSA-N
MW506.73 g/mol
LogP7.14
Rot. Bonds15

About 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea

1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea (PubChem CID 4549456) has the molecular formula C26H36F2N4S2 and a molecular weight of 506.73 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
PubChem CID4549456
Molecular FormulaC26H36F2N4S2
Molecular Weight506.73 g/mol
Exact Mass506.23
IUPAC Name1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
SMILESFc1ccc(NC(=S)NCCCCCCCCCCCCNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H36F2N4S2/c27-21-11-15-23(16-12-21)31-25(33)29-19-9-7-5-3-1-2-4-6-8-10-20-30-26(34)32-24-17-13-22(28)14-18-24/h11-18H,1-10,19-20H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyOQSQLOLKIZFZHV-UHFFFAOYSA-N
XLogP7.14
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 7346759
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea (CID 4549456) is 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea is Fc1ccc(NC(=S)NCCCCCCCCCCCCNC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea?
The InChIKey is OQSQLOLKIZFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4S2/c27-21-11-15-23(16-12-21)31-25(33)29-19-9-7-5-3-1-2-4-6-8-10-20-30-26(34)32-24-17-13-22(28)14-18-24/h11-18H,1-10,19-20H2,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea?
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea has a molecular weight of 506.73 g/mol, XLogP of 7.14, 15 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea is sourced from PubChem (CID 4549456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).