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

C30H43N5OS — CID 11756483

IUPAC1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea
SMILESCCN(CC)CCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C30H43N5OS/c1-5-34(6-2)21-22-35(30(36)31-24(3)4)20-14-9-15-23-37-29-32-27(25-16-10-7-11-17-25)28(33-29)26-18-12-8-13-19-26/h7-8,10-13,16-19,24H,5-6,9,14-15,20-23H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyVOQCKBYOYJSLMN-UHFFFAOYSA-N
MW521.78 g/mol
LogP6.77
Rot. Bonds15

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

1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea (PubChem CID 11756483) has the molecular formula C30H43N5OS and a molecular weight of 521.78 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea
PubChem CID11756483
Molecular FormulaC30H43N5OS
Molecular Weight521.78 g/mol
Exact Mass521.32
IUPAC Name1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea
SMILESCCN(CC)CCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C30H43N5OS/c1-5-34(6-2)21-22-35(30(36)31-24(3)4)20-14-9-15-23-37-29-32-27(25-16-10-7-11-17-25)28(33-29)26-18-12-8-13-19-26/h7-8,10-13,16-19,24H,5-6,9,14-15,20-23H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyVOQCKBYOYJSLMN-UHFFFAOYSA-N
XLogP6.77
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 56.77
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-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea (CID 11756483) is 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea is CCN(CC)CCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
The InChIKey is VOQCKBYOYJSLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5OS/c1-5-34(6-2)21-22-35(30(36)31-24(3)4)20-14-9-15-23-37-29-32-27(25-16-10-7-11-17-25)28(33-29)26-18-12-8-13-19-26/h7-8,10-13,16-19,24H,5-6,9,14-15,20-23H2,1-4H3,(H,31,36)(H,32,33).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea?
1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea has a molecular weight of 521.78 g/mol, XLogP of 6.77, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-propan-2-ylurea is sourced from PubChem (CID 11756483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).