1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea

C22H16N4OS2 — CID 44525399

IUPAC1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1)Nc1ccsc1
InChIInChI=1S/C22H16N4OS2/c27-22(24-16-11-12-28-13-16)23-15-7-5-14(6-8-15)19-9-10-20(29-19)21-25-17-3-1-2-4-18(17)26-21/h1-13H,(H,25,26)(H2,23,24,27)
InChIKeyMIWOHVYUATWNRJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.66
Rot. Bonds4

About 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea

1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea (PubChem CID 44525399) has the molecular formula C22H16N4OS2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea
PubChem CID44525399
Molecular FormulaC22H16N4OS2
Molecular Weight416.53 g/mol
Exact Mass416.08
IUPAC Name1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1)Nc1ccsc1
InChIInChI=1S/C22H16N4OS2/c27-22(24-16-11-12-28-13-16)23-15-7-5-14(6-8-15)19-9-10-20(29-19)21-25-17-3-1-2-4-18(17)26-21/h1-13H,(H,25,26)(H2,23,24,27)
InChIKeyMIWOHVYUATWNRJ-UHFFFAOYSA-N
XLogP6.66
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea (CID 44525399) is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea is O=C(Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1)Nc1ccsc1.
What is the InChIKey of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
The InChIKey is MIWOHVYUATWNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS2/c27-22(24-16-11-12-28-13-16)23-15-7-5-14(6-8-15)19-9-10-20(29-19)21-25-17-3-1-2-4-18(17)26-21/h1-13H,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea?
1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea has a molecular weight of 416.53 g/mol, XLogP of 6.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 44525399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).