4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide

C20H17ClN4O4S — CID 141254821

IUPAC4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(OC)nc(Oc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H17ClN4O4S/c1-27-16-11-17(28-2)24-19(23-16)29-15-9-7-14(8-10-15)22-20(30)25-18(26)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H2,22,25,26,30)
InChIKeyBBWMAERDNOUNMK-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.07
Rot. Bonds6

About 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide

4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide (PubChem CID 141254821) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
PubChem CID141254821
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(OC)nc(Oc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H17ClN4O4S/c1-27-16-11-17(28-2)24-19(23-16)29-15-9-7-14(8-10-15)22-20(30)25-18(26)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H2,22,25,26,30)
InChIKeyBBWMAERDNOUNMK-UHFFFAOYSA-N
XLogP4.07
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]-4-fluorobenzamide
CID 141254802
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamoyl]-2,6-difluorobenzamide
CID 141254822
4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 4615865
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide (CID 141254821) is 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide is COc1cc(OC)nc(Oc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide?
The InChIKey is BBWMAERDNOUNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-27-16-11-17(28-2)24-19(23-16)29-15-9-7-14(8-10-15)22-20(30)25-18(26)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H2,22,25,26,30).
What are the key properties of 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide has a molecular weight of 444.90 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 141254821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).