N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C21H21ClN4OS2 — CID 3223662

IUPACN-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)n2)c1
InChIInChI=1S/C21H21ClN4OS2/c1-27-18-4-2-3-15(13-18)19-14-29-21(24-19)26-11-9-25(10-12-26)20(28)23-17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,28)
InChIKeyQXAYFXNFJKPWLE-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.99
Rot. Bonds4

About N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 3223662) has the molecular formula C21H21ClN4OS2 and a molecular weight of 445.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID3223662
Molecular FormulaC21H21ClN4OS2
Molecular Weight445.01 g/mol
Exact Mass444.08
IUPAC NameN-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)n2)c1
InChIInChI=1S/C21H21ClN4OS2/c1-27-18-4-2-3-15(13-18)19-14-29-21(24-19)26-11-9-25(10-12-26)20(28)23-17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,28)
InChIKeyQXAYFXNFJKPWLE-UHFFFAOYSA-N
XLogP4.99
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 3223662) is N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)n2)c1.
What is the InChIKey of N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is QXAYFXNFJKPWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS2/c1-27-18-4-2-3-15(13-18)19-14-29-21(24-19)26-11-9-25(10-12-26)20(28)23-17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,28).
What are the key properties of N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 445.01 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 3223662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).