1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

C23H23N3O3S — CID 9325769

IUPAC1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)/C=C/c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-20-9-4-17(5-10-20)15-24-23(30)26-25-22(27)12-6-16-3-7-19-14-21(29-2)11-8-18(19)13-16/h3-14H,15H2,1-2H3,(H,25,27)(H2,24,26,30)/b12-6+
InChIKeyCOYIQEUCGAESFV-WUXMJOGZSA-N
MW421.52 g/mol
LogP3.57
Rot. Bonds6

About 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9325769) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9325769
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)/C=C/c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-20-9-4-17(5-10-20)15-24-23(30)26-25-22(27)12-6-16-3-7-19-14-21(29-2)11-8-18(19)13-16/h3-14H,15H2,1-2H3,(H,25,27)(H2,24,26,30)/b12-6+
InChIKeyCOYIQEUCGAESFV-WUXMJOGZSA-N
XLogP3.57
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea
CID 9427960
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8942215
1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086021
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517839
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 960092

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9325769) is 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)/C=C/c2ccc3cc(OC)ccc3c2)cc1.
What is the InChIKey of 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is COYIQEUCGAESFV-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-20-9-4-17(5-10-20)15-24-23(30)26-25-22(27)12-6-16-3-7-19-14-21(29-2)11-8-18(19)13-16/h3-14H,15H2,1-2H3,(H,25,27)(H2,24,26,30)/b12-6+.
What are the key properties of 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 421.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9325769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).