1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C26H28N2O2S2 — CID 100722579

IUPAC1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C26H28N2O2S2/c1-26(2)16-23(22-14-13-20(29-3)15-24(22)30-26)28-25(31)27-19-11-9-18(10-12-19)17-32-21-7-5-4-6-8-21/h4-15,23H,16-17H2,1-3H3,(H2,27,28,31)/t23-/m1/s1
InChIKeyJSIKJSIKDINNOZ-HSZRJFAPSA-N
MW464.66 g/mol
LogP6.58
Rot. Bonds6

About 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100722579) has the molecular formula C26H28N2O2S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100722579
Molecular FormulaC26H28N2O2S2
Molecular Weight464.66 g/mol
Exact Mass464.16
IUPAC Name1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C26H28N2O2S2/c1-26(2)16-23(22-14-13-20(29-3)15-24(22)30-26)28-25(31)27-19-11-9-18(10-12-19)17-32-21-7-5-4-6-8-21/h4-15,23H,16-17H2,1-3H3,(H2,27,28,31)/t23-/m1/s1
InChIKeyJSIKJSIKDINNOZ-HSZRJFAPSA-N
XLogP6.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216097
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100723441
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719492
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100723168
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902
ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100722579) is 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=S)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is JSIKJSIKDINNOZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N2O2S2/c1-26(2)16-23(22-14-13-20(29-3)15-24(22)30-26)28-25(31)27-19-11-9-18(10-12-19)17-32-21-7-5-4-6-8-21/h4-15,23H,16-17H2,1-3H3,(H2,27,28,31)/t23-/m1/s1.
What are the key properties of 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 464.66 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100722579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).