1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

C19H18FN3OS — CID 87928408

IUPAC1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCC1(C)C[C@H](N(C(N)=S)c2ccc(C#N)cc2)c2cc(F)ccc2O1
InChIInChI=1S/C19H18FN3OS/c1-19(2)10-16(15-9-13(20)5-8-17(15)24-19)23(18(22)25)14-6-3-12(11-21)4-7-14/h3-9,16H,10H2,1-2H3,(H2,22,25)/t16-/m0/s1
InChIKeyPUQRIKREULXTTG-INIZCTEOSA-N
MW355.44 g/mol
LogP4.05
Rot. Bonds2

About 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 87928408) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID87928408
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCC1(C)C[C@H](N(C(N)=S)c2ccc(C#N)cc2)c2cc(F)ccc2O1
InChIInChI=1S/C19H18FN3OS/c1-19(2)10-16(15-9-13(20)5-8-17(15)24-19)23(18(22)25)14-6-3-12(11-21)4-7-14/h3-9,16H,10H2,1-2H3,(H2,22,25)/t16-/m0/s1
InChIKeyPUQRIKREULXTTG-INIZCTEOSA-N
XLogP4.05
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea (CID 87928408) is 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is CC1(C)C[C@H](N(C(N)=S)c2ccc(C#N)cc2)c2cc(F)ccc2O1.
What is the InChIKey of 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is PUQRIKREULXTTG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-19(2)10-16(15-9-13(20)5-8-17(15)24-19)23(18(22)25)14-6-3-12(11-21)4-7-14/h3-9,16H,10H2,1-2H3,(H2,22,25)/t16-/m0/s1.
What are the key properties of 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 355.44 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 87928408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).