1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea

C30H42N4O2S — CID 10436790

IUPAC1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea
SMILESCCCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C30H42N4O2S/c1-4-5-21-36-22-20-34(30(35)31-24(2)3)19-13-8-14-23-37-29-32-27(25-15-9-6-10-16-25)28(33-29)26-17-11-7-12-18-26/h6-7,9-12,15-18,24H,4-5,8,13-14,19-23H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyBLACHSSXUKUSFC-UHFFFAOYSA-N
MW522.76 g/mol
LogP7.24
Rot. Bonds16

About 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea

1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea (PubChem CID 10436790) has the molecular formula C30H42N4O2S and a molecular weight of 522.76 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea
PubChem CID10436790
Molecular FormulaC30H42N4O2S
Molecular Weight522.76 g/mol
Exact Mass522.30
IUPAC Name1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea
SMILESCCCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C30H42N4O2S/c1-4-5-21-36-22-20-34(30(35)31-24(2)3)19-13-8-14-23-37-29-32-27(25-15-9-6-10-16-25)28(33-29)26-17-11-7-12-18-26/h6-7,9-12,15-18,24H,4-5,8,13-14,19-23H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyBLACHSSXUKUSFC-UHFFFAOYSA-N
XLogP7.24
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
The IUPAC name of 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea (CID 10436790) is 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
The canonical SMILES for 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea is CCCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C.
What is the InChIKey of 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
The InChIKey is BLACHSSXUKUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2S/c1-4-5-21-36-22-20-34(30(35)31-24(2)3)19-13-8-14-23-37-29-32-27(25-15-9-6-10-16-25)28(33-29)26-17-11-7-12-18-26/h6-7,9-12,15-18,24H,4-5,8,13-14,19-23H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea has a molecular weight of 522.76 g/mol, XLogP of 7.24, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea is sourced from PubChem (CID 10436790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).