N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide

C19H23ClN4O3S — CID 15954824

IUPACN-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(N(CCO)CCO)c(Cl)c2)cc1
InChIInChI=1S/C19H23ClN4O3S/c1-13(27)21-14-2-4-15(5-3-14)22-19(28)23-16-6-7-18(17(20)12-16)24(8-10-25)9-11-26/h2-7,12,25-26H,8-11H2,1H3,(H,21,27)(H2,22,23,28)
InChIKeySGMSPELNVSUXJI-UHFFFAOYSA-N
MW422.94 g/mol
LogP2.90
Rot. Bonds8

About N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide

N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide (PubChem CID 15954824) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
PubChem CID15954824
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC NameN-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(N(CCO)CCO)c(Cl)c2)cc1
InChIInChI=1S/C19H23ClN4O3S/c1-13(27)21-14-2-4-15(5-3-14)22-19(28)23-16-6-7-18(17(20)12-16)24(8-10-25)9-11-26/h2-7,12,25-26H,8-11H2,1H3,(H,21,27)(H2,22,23,28)
InChIKeySGMSPELNVSUXJI-UHFFFAOYSA-N
XLogP2.90
TPSA96.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide (CID 15954824) is N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccc(N(CCO)CCO)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is SGMSPELNVSUXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-13(27)21-14-2-4-15(5-3-14)22-19(28)23-16-6-7-18(17(20)12-16)24(8-10-25)9-11-26/h2-7,12,25-26H,8-11H2,1H3,(H,21,27)(H2,22,23,28).
What are the key properties of N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 422.94 g/mol, XLogP of 2.90, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[bis(2-hydroxyethyl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).