1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea

C22H34N4OS — CID 5272553

IUPAC1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea
SMILESCCCCNc1nc(-c2ccc(NC(=O)N(CCCC)CCCC)cc2)cs1
InChIInChI=1S/C22H34N4OS/c1-4-7-14-23-21-25-20(17-28-21)18-10-12-19(13-11-18)24-22(27)26(15-8-5-2)16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyUHFWIOYFNKXRIL-UHFFFAOYSA-N
MW402.61 g/mol
LogP6.46
Rot. Bonds12

About 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea

1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea (PubChem CID 5272553) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea.

Molecular Properties

Compound Name1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea
PubChem CID5272553
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea
SMILESCCCCNc1nc(-c2ccc(NC(=O)N(CCCC)CCCC)cc2)cs1
InChIInChI=1S/C22H34N4OS/c1-4-7-14-23-21-25-20(17-28-21)18-10-12-19(13-11-18)24-22(27)26(15-8-5-2)16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyUHFWIOYFNKXRIL-UHFFFAOYSA-N
XLogP6.46
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 56.46
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 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea?
The IUPAC name of 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea (CID 5272553) is 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea.
What is the SMILES notation for 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea?
The canonical SMILES for 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea is CCCCNc1nc(-c2ccc(NC(=O)N(CCCC)CCCC)cc2)cs1.
What is the InChIKey of 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea?
The InChIKey is UHFWIOYFNKXRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-4-7-14-23-21-25-20(17-28-21)18-10-12-19(13-11-18)24-22(27)26(15-8-5-2)16-9-6-3/h10-13,17H,4-9,14-16H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea?
1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea has a molecular weight of 402.61 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[4-[2-(butylamino)-1,3-thiazol-4-yl]phenyl]urea is sourced from PubChem (CID 5272553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).