1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea

C22H26N2O3S — CID 100723168

IUPAC1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1
InChIInChI=1S/C22H26N2O3S/c1-5-11-26-17-8-6-7-15(12-17)23-21(28)24-19-14-22(2,3)27-20-13-16(25-4)9-10-18(19)20/h5-10,12-13,19H,1,11,14H2,2-4H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyBYHCJCMXPNHMMZ-IBGZPJMESA-N
MW398.53 g/mol
LogP4.85
Rot. Bonds6

About 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100723168) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100723168
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1
InChIInChI=1S/C22H26N2O3S/c1-5-11-26-17-8-6-7-15(12-17)23-21(28)24-19-14-22(2,3)27-20-13-16(25-4)9-10-18(19)20/h5-10,12-13,19H,1,11,14H2,2-4H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyBYHCJCMXPNHMMZ-IBGZPJMESA-N
XLogP4.85
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216097
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
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-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-ethoxyphenyl)thiourea
CID 133154497
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155141
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100722579

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100723168) is 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1.
What is the InChIKey of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is BYHCJCMXPNHMMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-5-11-26-17-8-6-7-15(12-17)23-21(28)24-19-14-22(2,3)27-20-13-16(25-4)9-10-18(19)20/h5-10,12-13,19H,1,11,14H2,2-4H3,(H2,23,24,28)/t19-/m0/s1.
What are the key properties of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 398.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100723168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).