1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea

C20H23N3O3S — CID 135873987

IUPAC1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCCCCNC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C20H23N3O3S/c1-2-3-10-21-20(27)23-22-17-12-18(13-4-6-14(24)7-5-13)26-19-11-15(25)8-9-16(17)19/h4-9,11,18,24-25H,2-3,10,12H2,1H3,(H2,21,23,27)/b22-17+
InChIKeyQRBDGLLOLKMKAN-OQKWZONESA-N
MW385.49 g/mol
LogP3.59
Rot. Bonds5

About 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea

1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea (PubChem CID 135873987) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
PubChem CID135873987
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESCCCCNC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C20H23N3O3S/c1-2-3-10-21-20(27)23-22-17-12-18(13-4-6-14(24)7-5-13)26-19-11-15(25)8-9-16(17)19/h4-9,11,18,24-25H,2-3,10,12H2,1H3,(H2,21,23,27)/b22-17+
InChIKeyQRBDGLLOLKMKAN-OQKWZONESA-N
XLogP3.59
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 5464915
1-[1-(2-Hydroxy-4-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005305
1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
CID 135675974
5-[2-Hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136032606
1-[(E)-1-(2-hydroxy-4-methoxy-phenyl)ethylideneamino]-3-methyl-thiourea
CID 135493995
1-[(E)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea
CID 9605863
1-[[(1E)-1-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)ethyl]amino]-3-phenethyl-thiourea
CID 135676134
1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 135873988
1-[(E)-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-6-yl]methylideneamino]-3-prop-2-enylthiourea
CID 137639382
3-[(E)-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-6-yl]methylideneamino]-1,1-dimethylthiourea
CID 137659730
3-[(E)-1-(2-hydroxy-4-methoxy-phenyl)ethylideneamino]-1,1-dimethyl-thiourea
CID 135493996
1-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]-3-propylthiourea
CID 135873979

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The IUPAC name of 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea (CID 135873987) is 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The canonical SMILES for 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea is CCCCNC(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21.
What is the InChIKey of 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The InChIKey is QRBDGLLOLKMKAN-OQKWZONESA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-3-10-21-20(27)23-22-17-12-18(13-4-6-14(24)7-5-13)26-19-11-15(25)8-9-16(17)19/h4-9,11,18,24-25H,2-3,10,12H2,1H3,(H2,21,23,27)/b22-17+.
What are the key properties of 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea?
1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea has a molecular weight of 385.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 135873987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).