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

C21H26ClN5OS — CID 174385739

IUPACN-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILES[H]/N=C(\C)CC(C)N(C)c1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C21H26ClN5OS/c1-13(23)11-14(2)27(4)20-10-9-18(12-19(20)22)26-21(29)25-17-7-5-16(6-8-17)24-15(3)28/h5-10,12,14,23H,11H2,1-4H3,(H,24,28)(H2,25,26,29)/b23-13+
InChIKeyDOGDXDIGMXPSMY-YDZHTSKRSA-N
MW431.99 g/mol
LogP5.36
Rot. Bonds7

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

N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (PubChem CID 174385739) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
PubChem CID174385739
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC NameN-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILES[H]/N=C(\C)CC(C)N(C)c1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C21H26ClN5OS/c1-13(23)11-14(2)27(4)20-10-9-18(12-19(20)22)26-21(29)25-17-7-5-16(6-8-17)24-15(3)28/h5-10,12,14,23H,11H2,1-4H3,(H,24,28)(H2,25,26,29)/b23-13+
InChIKeyDOGDXDIGMXPSMY-YDZHTSKRSA-N
XLogP5.36
TPSA80.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954881
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954864
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
N-[4-[[3-chloro-4-[2-(dimethylamino)ethylamino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954892
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid
CID 15907989
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
4-amino-N-[3-chloro-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 81076197
3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide
CID 79840609

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (CID 174385739) is N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is [H]/N=C(\C)CC(C)N(C)c1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl.
What is the InChIKey of N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is DOGDXDIGMXPSMY-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-13(23)11-14(2)27(4)20-10-9-18(12-19(20)22)26-21(29)25-17-7-5-16(6-8-17)24-15(3)28/h5-10,12,14,23H,11H2,1-4H3,(H,24,28)(H2,25,26,29)/b23-13+.
What are the key properties of N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 431.99 g/mol, XLogP of 5.36, 7 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-[4-iminopentan-2-yl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 174385739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).