[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea

C15H16IN3OS — CID 82012746

IUPAC[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea
SMILESNC(=O)Nc1cccc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C15H16IN3OS/c16-14-8-11-12(5-2-6-13(11)21-14)18-9-3-1-4-10(7-9)19-15(17)20/h1,3-4,7-8,12,18H,2,5-6H2,(H3,17,19,20)
InChIKeyNJCGMIHNQYJUIO-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.33
Rot. Bonds3

About [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea

[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea (PubChem CID 82012746) has the molecular formula C15H16IN3OS and a molecular weight of 413.28 g/mol. Its IUPAC name is [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea
PubChem CID82012746
Molecular FormulaC15H16IN3OS
Molecular Weight413.28 g/mol
Exact Mass413.01
IUPAC Name[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea
SMILESNC(=O)Nc1cccc(NC2CCCc3sc(I)cc32)c1
InChIInChI=1S/C15H16IN3OS/c16-14-8-11-12(5-2-6-13(11)21-14)18-9-3-1-4-10(7-9)19-15(17)20/h1,3-4,7-8,12,18H,2,5-6H2,(H3,17,19,20)
InChIKeyNJCGMIHNQYJUIO-UHFFFAOYSA-N
XLogP4.33
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide
CID 82687025
2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686752
2-iodo-N-[3-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686767
2-iodo-N-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690069
N-(3,5-dimethylphenyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687230
methyl N-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]carbamate
CID 62841091
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
5-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-chlorobenzamide
CID 82686883
5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one
CID 82012022
N-[4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]acetamide
CID 82687102
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
N-cyclopropyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686761

Frequently Asked Questions

What is the IUPAC name of [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea?
The IUPAC name of [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea (CID 82012746) is [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea.
What is the SMILES notation for [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea?
The canonical SMILES for [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea is NC(=O)Nc1cccc(NC2CCCc3sc(I)cc32)c1.
What is the InChIKey of [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea?
The InChIKey is NJCGMIHNQYJUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3OS/c16-14-8-11-12(5-2-6-13(11)21-14)18-9-3-1-4-10(7-9)19-15(17)20/h1,3-4,7-8,12,18H,2,5-6H2,(H3,17,19,20).
What are the key properties of [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea?
[3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea has a molecular weight of 413.28 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]urea is sourced from PubChem (CID 82012746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).