1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea

C20H17Cl3N4OS — CID 2302561

IUPAC1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
SMILESO=C(Nc1ccccc1)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N4OS/c21-20(22,23)17(26-18(28)24-14-9-2-1-3-10-14)27-19(29)25-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H,(H2,24,26,28)(H2,25,27,29)/t17-/m1/s1
InChIKeyXZJSBHKQYNFSJS-QGZVFWFLSA-N
MW467.81 g/mol
LogP5.64
Rot. Bonds4

About 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea

1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea (PubChem CID 2302561) has the molecular formula C20H17Cl3N4OS and a molecular weight of 467.81 g/mol. Its IUPAC name is 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
PubChem CID2302561
Molecular FormulaC20H17Cl3N4OS
Molecular Weight467.81 g/mol
Exact Mass466.02
IUPAC Name1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
SMILESO=C(Nc1ccccc1)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H17Cl3N4OS/c21-20(22,23)17(26-18(28)24-14-9-2-1-3-10-14)27-19(29)25-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H,(H2,24,26,28)(H2,25,27,29)/t17-/m1/s1
InChIKeyXZJSBHKQYNFSJS-QGZVFWFLSA-N
XLogP5.64
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.81
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 2830339
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851
3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3093468
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
CID 1381267
2-(naphthalen-1-ylcarbamoylamino)-2-phenylacetic acid
CID 13306003

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea?
The IUPAC name of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea (CID 2302561) is 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea.
What is the SMILES notation for 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea?
The canonical SMILES for 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea is O=C(Nc1ccccc1)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea?
The InChIKey is XZJSBHKQYNFSJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17Cl3N4OS/c21-20(22,23)17(26-18(28)24-14-9-2-1-3-10-14)27-19(29)25-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H,(H2,24,26,28)(H2,25,27,29)/t17-/m1/s1.
What are the key properties of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea?
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea has a molecular weight of 467.81 g/mol, XLogP of 5.64, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea is sourced from PubChem (CID 2302561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).