1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea

C19H22N2O2S — CID 99997514

IUPAC1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
SMILESCOc1ccc2c(c1)[C@@H](NC(=S)Nc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C19H22N2O2S/c1-19(2)12-16(15-11-14(22-3)9-10-17(15)23-19)21-18(24)20-13-7-5-4-6-8-13/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyUSXRFWSIEPGETR-INIZCTEOSA-N
MW342.46 g/mol
LogP4.28
Rot. Bonds3

About 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea

1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea (PubChem CID 99997514) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
PubChem CID99997514
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
SMILESCOc1ccc2c(c1)[C@@H](NC(=S)Nc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C19H22N2O2S/c1-19(2)12-16(15-11-14(22-3)9-10-17(15)23-19)21-18(24)20-13-7-5-4-6-8-13/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyUSXRFWSIEPGETR-INIZCTEOSA-N
XLogP4.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.28
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-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(3-chloro-4-methoxyphenyl)-3-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100721045
1-(3-chloro-4-methylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720997
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746497
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100722579
1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216097

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea?
The IUPAC name of 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea (CID 99997514) is 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea?
The canonical SMILES for 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea is COc1ccc2c(c1)[C@@H](NC(=S)Nc1ccccc1)CC(C)(C)O2.
What is the InChIKey of 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea?
The InChIKey is USXRFWSIEPGETR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-19(2)12-16(15-11-14(22-3)9-10-17(15)23-19)21-18(24)20-13-7-5-4-6-8-13/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea?
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea has a molecular weight of 342.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea is sourced from PubChem (CID 99997514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).