1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea

C27H46IN3O2S — CID 135460232

IUPAC1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc(I)c(O)c(OC)c1
InChIInChI=1S/C27H46IN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-27(34)31-30-22-23-20-24(28)26(32)25(21-23)33-2/h20-22,32H,3-19H2,1-2H3,(H2,29,31,34)/b30-22+
InChIKeySDPSJJLQNGYXNI-JBASAIQMSA-N
MW603.66 g/mol
LogP8.06
Rot. Bonds20

About 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea

1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea (PubChem CID 135460232) has the molecular formula C27H46IN3O2S and a molecular weight of 603.66 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
PubChem CID135460232
Molecular FormulaC27H46IN3O2S
Molecular Weight603.66 g/mol
Exact Mass603.24
IUPAC Name1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc(I)c(O)c(OC)c1
InChIInChI=1S/C27H46IN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-27(34)31-30-22-23-20-24(28)26(32)25(21-23)33-2/h20-22,32H,3-19H2,1-2H3,(H2,29,31,34)/b30-22+
InChIKeySDPSJJLQNGYXNI-JBASAIQMSA-N
XLogP8.06
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
CID 162370822
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
N-ethyl-N'-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]oxamide
CID 137059381
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
CID 4532382
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea (CID 135460232) is 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc(I)c(O)c(OC)c1.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea?
The InChIKey is SDPSJJLQNGYXNI-JBASAIQMSA-N. The full InChI is InChI=1S/C27H46IN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-27(34)31-30-22-23-20-24(28)26(32)25(21-23)33-2/h20-22,32H,3-19H2,1-2H3,(H2,29,31,34)/b30-22+.
What are the key properties of 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea?
1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea has a molecular weight of 603.66 g/mol, XLogP of 8.06, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea is sourced from PubChem (CID 135460232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).