1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea

C33H48N4O3S — CID 10415847

IUPAC1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C33H48N4O3S/c1-6-7-8-9-11-22-37(33(38)34-25(2)3)23-12-10-13-24-41-32-35-30(26-14-18-28(39-4)19-15-26)31(36-32)27-16-20-29(40-5)21-17-27/h14-21,25H,6-13,22-24H2,1-5H3,(H,34,38)(H,35,36)
InChIKeyDPYJTPAAIUDNEV-UHFFFAOYSA-N
MW580.84 g/mol
LogP8.41
Rot. Bonds18

About 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea

1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea (PubChem CID 10415847) has the molecular formula C33H48N4O3S and a molecular weight of 580.84 g/mol. Its IUPAC name is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
PubChem CID10415847
Molecular FormulaC33H48N4O3S
Molecular Weight580.84 g/mol
Exact Mass580.34
IUPAC Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C33H48N4O3S/c1-6-7-8-9-11-22-37(33(38)34-25(2)3)23-12-10-13-24-41-32-35-30(26-14-18-28(39-4)19-15-26)31(36-32)27-16-20-29(40-5)21-17-27/h14-21,25H,6-13,22-24H2,1-5H3,(H,34,38)(H,35,36)
InChIKeyDPYJTPAAIUDNEV-UHFFFAOYSA-N
XLogP8.41
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
The IUPAC name of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea (CID 10415847) is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
The canonical SMILES for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea is CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C.
What is the InChIKey of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
The InChIKey is DPYJTPAAIUDNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O3S/c1-6-7-8-9-11-22-37(33(38)34-25(2)3)23-12-10-13-24-41-32-35-30(26-14-18-28(39-4)19-15-26)31(36-32)27-16-20-29(40-5)21-17-27/h14-21,25H,6-13,22-24H2,1-5H3,(H,34,38)(H,35,36).
What are the key properties of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea?
1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea has a molecular weight of 580.84 g/mol, XLogP of 8.41, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea is sourced from PubChem (CID 10415847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).