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

C31H45N5OS — CID 10007342

IUPAC1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea
SMILESCCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C31H45N5OS/c1-5-6-7-8-15-20-36(31(37)32-25(2)3)22-21-35(4)23-24-38-30-33-28(26-16-11-9-12-17-26)29(34-30)27-18-13-10-14-19-27/h9-14,16-19,25H,5-8,15,20-24H2,1-4H3,(H,32,37)(H,33,34)
InChIKeyQFDHABIXDNYFTN-UHFFFAOYSA-N
MW535.80 g/mol
LogP7.16
Rot. Bonds16

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

1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea (PubChem CID 10007342) has the molecular formula C31H45N5OS and a molecular weight of 535.80 g/mol. Its IUPAC name is 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea
PubChem CID10007342
Molecular FormulaC31H45N5OS
Molecular Weight535.80 g/mol
Exact Mass535.33
IUPAC Name1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea
SMILESCCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIInChI=1S/C31H45N5OS/c1-5-6-7-8-15-20-36(31(37)32-25(2)3)22-21-35(4)23-24-38-30-33-28(26-16-11-9-12-17-26)29(34-30)27-18-13-10-14-19-27/h9-14,16-19,25H,5-8,15,20-24H2,1-4H3,(H,32,37)(H,33,34)
InChIKeyQFDHABIXDNYFTN-UHFFFAOYSA-N
XLogP7.16
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.80
LogP ≤ 57.16
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-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea?
The IUPAC name of 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea (CID 10007342) is 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea is CCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C.
What is the InChIKey of 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea?
The InChIKey is QFDHABIXDNYFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5OS/c1-5-6-7-8-15-20-36(31(37)32-25(2)3)22-21-35(4)23-24-38-30-33-28(26-16-11-9-12-17-26)29(34-30)27-18-13-10-14-19-27/h9-14,16-19,25H,5-8,15,20-24H2,1-4H3,(H,32,37)(H,33,34).
What are the key properties of 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea?
1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea has a molecular weight of 535.80 g/mol, XLogP of 7.16, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl-methylamino]ethyl]-1-heptyl-3-propan-2-ylurea is sourced from PubChem (CID 10007342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).