1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea

C14H25N3OS — CID 87065400

IUPAC1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1nc(C(C)(C)CC)cs1
InChIInChI=1S/C14H25N3OS/c1-5-7-8-9-15-12(18)17-13-16-11(10-19-13)14(3,4)6-2/h10H,5-9H2,1-4H3,(H2,15,16,17,18)
InChIKeyBUBHCJQHQQYGRW-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea

1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea (PubChem CID 87065400) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea.

Molecular Properties

Compound Name1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea
PubChem CID87065400
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1nc(C(C)(C)CC)cs1
InChIInChI=1S/C14H25N3OS/c1-5-7-8-9-15-12(18)17-13-16-11(10-19-13)14(3,4)6-2/h10H,5-9H2,1-4H3,(H2,15,16,17,18)
InChIKeyBUBHCJQHQQYGRW-UHFFFAOYSA-N
XLogP4.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea?
The IUPAC name of 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea (CID 87065400) is 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea.
What is the SMILES notation for 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea?
The canonical SMILES for 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea is CCCCCNC(=O)Nc1nc(C(C)(C)CC)cs1.
What is the InChIKey of 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea?
The InChIKey is BUBHCJQHQQYGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-5-7-8-9-15-12(18)17-13-16-11(10-19-13)14(3,4)6-2/h10H,5-9H2,1-4H3,(H2,15,16,17,18).
What are the key properties of 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea?
1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea has a molecular weight of 283.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]-3-pentylurea is sourced from PubChem (CID 87065400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).