1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

C23H29N5O3S — CID 20818776

IUPAC1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
SMILESCCc1cc(CNC(=S)NCCCNc2n[nH]c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H29N5O3S/c1-4-16-12-15(13-19(30-2)20(16)31-3)14-26-23(32)25-11-7-10-24-21-17-8-5-6-9-18(17)22(29)28-27-21/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3,(H,24,27)(H,28,29)(H2,25,26,32)
InChIKeyCLBDJNFSESUIEZ-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.97
Rot. Bonds10

About 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (PubChem CID 20818776) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.

Molecular Properties

Compound Name1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
PubChem CID20818776
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
SMILESCCc1cc(CNC(=S)NCCCNc2n[nH]c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H29N5O3S/c1-4-16-12-15(13-19(30-2)20(16)31-3)14-26-23(32)25-11-7-10-24-21-17-8-5-6-9-18(17)22(29)28-27-21/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3,(H,24,27)(H,28,29)(H2,25,26,32)
InChIKeyCLBDJNFSESUIEZ-UHFFFAOYSA-N
XLogP2.97
TPSA100.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818750
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20818762
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
CID 20818805
3-[3-(2,3-dimethoxyphenyl)-2H-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 90848510
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The IUPAC name of 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (CID 20818776) is 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.
What is the SMILES notation for 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The canonical SMILES for 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is CCc1cc(CNC(=S)NCCCNc2n[nH]c(=O)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The InChIKey is CLBDJNFSESUIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-4-16-12-15(13-19(30-2)20(16)31-3)14-26-23(32)25-11-7-10-24-21-17-8-5-6-9-18(17)22(29)28-27-21/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3,(H,24,27)(H,28,29)(H2,25,26,32).
What are the key properties of 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea has a molecular weight of 455.58 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is sourced from PubChem (CID 20818776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).