1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea

C19H21FN2OS — CID 100719503

IUPAC1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccccc1F
InChIInChI=1S/C19H21FN2OS/c1-12-8-9-13-16(11-19(2,3)23-17(13)10-12)22-18(24)21-15-7-5-4-6-14(15)20/h4-10,16H,11H2,1-3H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyPKEBAQZPADPGHA-INIZCTEOSA-N
MW344.46 g/mol
LogP4.72
Rot. Bonds2

About 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea

1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100719503) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100719503
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccccc1F
InChIInChI=1S/C19H21FN2OS/c1-12-8-9-13-16(11-19(2,3)23-17(13)10-12)22-18(24)21-15-7-5-4-6-14(15)20/h4-10,16H,11H2,1-3H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyPKEBAQZPADPGHA-INIZCTEOSA-N
XLogP4.72
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]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-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719879
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(2,6-difluorophenyl)-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100718506
methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100719812
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
methyl 4-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215928
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719492
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
2-(2-fluorophenyl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637040
1-(2,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155099

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100719503) is 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is PKEBAQZPADPGHA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21FN2OS/c1-12-8-9-13-16(11-19(2,3)23-17(13)10-12)22-18(24)21-15-7-5-4-6-14(15)20/h4-10,16H,11H2,1-3H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 344.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100719503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).