1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea

C21H26ClN3O3S2 — CID 2821383

IUPAC1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea
SMILESCCCCc1ccc(NC(=O)N=S2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S2/c1-2-3-4-17-5-9-19(10-6-17)23-21(26)24-29-15-13-25(14-16-29)30(27,28)20-11-7-18(22)8-12-20/h5-12H,2-4,13-16H2,1H3,(H,23,26)
InChIKeyQPZQBIRSYGVWNO-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.72
Rot. Bonds6

About 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea

1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea (PubChem CID 2821383) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea
PubChem CID2821383
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC Name1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea
SMILESCCCCc1ccc(NC(=O)N=S2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S2/c1-2-3-4-17-5-9-19(10-6-17)23-21(26)24-29-15-13-25(14-16-29)30(27,28)20-11-7-18(22)8-12-20/h5-12H,2-4,13-16H2,1H3,(H,23,26)
InChIKeyQPZQBIRSYGVWNO-UHFFFAOYSA-N
XLogP4.72
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea?
The IUPAC name of 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea (CID 2821383) is 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea?
The canonical SMILES for 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea is CCCCc1ccc(NC(=O)N=S2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea?
The InChIKey is QPZQBIRSYGVWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c1-2-3-4-17-5-9-19(10-6-17)23-21(26)24-29-15-13-25(14-16-29)30(27,28)20-11-7-18(22)8-12-20/h5-12H,2-4,13-16H2,1H3,(H,23,26).
What are the key properties of 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea?
1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea has a molecular weight of 468.04 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[4-(4-chlorophenyl)sulfonyl-1,4-thiazinan-1-ylidene]urea is sourced from PubChem (CID 2821383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).