1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea

C20H23N3OS — CID 3570548

IUPAC1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C20H23N3OS/c1-20(2,3)13-8-10-14(11-9-13)22-19(24)23-18-16(12-21)15-6-4-5-7-17(15)25-18/h8-11H,4-7H2,1-3H3,(H2,22,23,24)
InChIKeyVQZMIFVMVYDNQO-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.44
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea

1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (PubChem CID 3570548) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
PubChem CID3570548
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C20H23N3OS/c1-20(2,3)13-8-10-14(11-9-13)22-19(24)23-18-16(12-21)15-6-4-5-7-17(15)25-18/h8-11H,4-7H2,1-3H3,(H2,22,23,24)
InChIKeyVQZMIFVMVYDNQO-UHFFFAOYSA-N
XLogP5.44
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)urea
CID 4161746
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[4-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 18224840
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
CID 3005174
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3165778
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate
CID 2139766
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (CID 3570548) is 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is CC(C)(C)c1ccc(NC(=O)Nc2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The InChIKey is VQZMIFVMVYDNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-20(2,3)13-8-10-14(11-9-13)22-19(24)23-18-16(12-21)15-6-4-5-7-17(15)25-18/h8-11H,4-7H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea has a molecular weight of 353.49 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is sourced from PubChem (CID 3570548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).