1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea

C26H20N4OS2 — CID 3612227

IUPAC1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea
SMILESO=C(Nc1nnc(SC(c2ccccc2)c2ccccc2)s1)Nc1cccc2ccccc12
InChIInChI=1S/C26H20N4OS2/c31-24(27-22-17-9-15-18-10-7-8-16-21(18)22)28-25-29-30-26(33-25)32-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17,23H,(H2,27,28,29,31)
InChIKeyHFFKSPYSKXWUSJ-UHFFFAOYSA-N
MW468.61 g/mol
LogP7.22
Rot. Bonds6

About 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea

1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea (PubChem CID 3612227) has the molecular formula C26H20N4OS2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea
PubChem CID3612227
Molecular FormulaC26H20N4OS2
Molecular Weight468.61 g/mol
Exact Mass468.11
IUPAC Name1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea
SMILESO=C(Nc1nnc(SC(c2ccccc2)c2ccccc2)s1)Nc1cccc2ccccc12
InChIInChI=1S/C26H20N4OS2/c31-24(27-22-17-9-15-18-10-7-8-16-21(18)22)28-25-29-30-26(33-25)32-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17,23H,(H2,27,28,29,31)
InChIKeyHFFKSPYSKXWUSJ-UHFFFAOYSA-N
XLogP7.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 4819393
2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 40833537
1-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-yl)urea
CID 770809
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
CID 4020982
N-naphthalen-1-yl-2-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712560
N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-naphthalen-1-ylbutanediamide
CID 1399795
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44956542
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 42388441
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40833327

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea?
The IUPAC name of 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea (CID 3612227) is 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea is O=C(Nc1nnc(SC(c2ccccc2)c2ccccc2)s1)Nc1cccc2ccccc12.
What is the InChIKey of 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea?
The InChIKey is HFFKSPYSKXWUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS2/c31-24(27-22-17-9-15-18-10-7-8-16-21(18)22)28-25-29-30-26(33-25)32-23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-17,23H,(H2,27,28,29,31).
What are the key properties of 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea?
1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea has a molecular weight of 468.61 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea is sourced from PubChem (CID 3612227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).