N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide

C18H21ClN4O2S — CID 15954881

IUPACN-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(N(C)CCO)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClN4O2S/c1-12(25)20-13-3-5-14(6-4-13)21-18(26)22-15-7-8-17(16(19)11-15)23(2)9-10-24/h3-8,11,24H,9-10H2,1-2H3,(H,20,25)(H2,21,22,26)
InChIKeyDYJXJGIRBLTVQO-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.54
Rot. Bonds6

About N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide

N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (PubChem CID 15954881) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
PubChem CID15954881
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC NameN-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(N(C)CCO)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClN4O2S/c1-12(25)20-13-3-5-14(6-4-13)21-18(26)22-15-7-8-17(16(19)11-15)23(2)9-10-24/h3-8,11,24H,9-10H2,1-2H3,(H,20,25)(H2,21,22,26)
InChIKeyDYJXJGIRBLTVQO-UHFFFAOYSA-N
XLogP3.54
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (CID 15954881) is N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccc(N(C)CCO)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is DYJXJGIRBLTVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-12(25)20-13-3-5-14(6-4-13)21-18(26)22-15-7-8-17(16(19)11-15)23(2)9-10-24/h3-8,11,24H,9-10H2,1-2H3,(H,20,25)(H2,21,22,26).
What are the key properties of N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 392.91 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).