1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium

C28H31HfN2O2S- — CID 87980893

IUPAC1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium
SMILESC1=CCC([CH-]C2=CC=CC2)=C1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Hf]
InChIInChI=1S/C17H20N2O2S.C11H11.Hf/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-2-6-10(5-1)9-11-7-3-4-8-11;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-5,7,9H,6,8H2;/q;-1;
InChIKeyCELREBNLNOAMKC-UHFFFAOYSA-N
MW638.13 g/mol
LogP7.25
Rot. Bonds8

About 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium

1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium (PubChem CID 87980893) has the molecular formula C28H31HfN2O2S- and a molecular weight of 638.13 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium
PubChem CID87980893
Molecular FormulaC28H31HfN2O2S-
Molecular Weight638.13 g/mol
Exact Mass639.16
IUPAC Name1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium
SMILESC1=CCC([CH-]C2=CC=CC2)=C1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Hf]
InChIInChI=1S/C17H20N2O2S.C11H11.Hf/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-2-6-10(5-1)9-11-7-3-4-8-11;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-5,7,9H,6,8H2;/q;-1;
InChIKeyCELREBNLNOAMKC-UHFFFAOYSA-N
XLogP7.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.13
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1,3-bis(4-ethoxyphenyl)thiourea;neodymium
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CID 87125510
CID 87125510
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CID 23904984
1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
CID 173307637
1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane
CID 173293068
sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide
CID 173366694
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium (CID 87980893) is 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium is C1=CCC([CH-]C2=CC=CC2)=C1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Hf].
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium?
The InChIKey is CELREBNLNOAMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C11H11.Hf/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-2-6-10(5-1)9-11-7-3-4-8-11;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-5,7,9H,6,8H2;/q;-1;.
What are the key properties of 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium?
1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium has a molecular weight of 638.13 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium is sourced from PubChem (CID 87980893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).