1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea

C28H26N4O2S2 — CID 10346407

IUPAC1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccccc1OCCOc1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C28H26N4O2S2/c35-27(29-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)33-19-20-34-26-18-10-8-16-24(26)32-28(36)30-22-13-5-2-6-14-22/h1-18H,19-20H2,(H2,29,31,35)(H2,30,32,36)
InChIKeyHBHGJUGHRXXAHZ-UHFFFAOYSA-N
MW514.68 g/mol
LogP6.76
Rot. Bonds9

About 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea

1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea (PubChem CID 10346407) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea
PubChem CID10346407
Molecular FormulaC28H26N4O2S2
Molecular Weight514.68 g/mol
Exact Mass514.15
IUPAC Name1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccccc1OCCOc1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C28H26N4O2S2/c35-27(29-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)33-19-20-34-26-18-10-8-16-24(26)32-28(36)30-22-13-5-2-6-14-22/h1-18H,19-20H2,(H2,29,31,35)(H2,30,32,36)
InChIKeyHBHGJUGHRXXAHZ-UHFFFAOYSA-N
XLogP6.76
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 17074218
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-phenyl-3-(2-propan-2-yloxyphenyl)thiourea
CID 17150868
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-(3,5-difluorophenyl)-3-(2-ethoxyphenyl)thiourea
CID 53488862
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
CID 971987
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-phenyl-3-(3-propoxyphenyl)thiourea
CID 17096649
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea?
The IUPAC name of 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea (CID 10346407) is 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea?
The canonical SMILES for 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea is S=C(Nc1ccccc1)Nc1ccccc1OCCOc1ccccc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea?
The InChIKey is HBHGJUGHRXXAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c35-27(29-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)33-19-20-34-26-18-10-8-16-24(26)32-28(36)30-22-13-5-2-6-14-22/h1-18H,19-20H2,(H2,29,31,35)(H2,30,32,36).
What are the key properties of 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea?
1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea has a molecular weight of 514.68 g/mol, XLogP of 6.76, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea is sourced from PubChem (CID 10346407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).