1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea

C22H22N4O2S2 — CID 123158450

IUPAC1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea
SMILESCc1ccc(NC(=O)NSc2ccccc2NC(=O)NSc2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15-7-11-17(12-8-15)23-21(27)26-30-20-6-4-3-5-19(20)24-22(28)25-29-18-13-9-16(2)10-14-18/h3-14H,1-2H3,(H2,23,26,27)(H2,24,25,28)
InChIKeyGXDFBPHFDLXOBL-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.96
Rot. Bonds6

About 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea

1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea (PubChem CID 123158450) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea
PubChem CID123158450
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea
SMILESCc1ccc(NC(=O)NSc2ccccc2NC(=O)NSc2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15-7-11-17(12-8-15)23-21(27)26-30-20-6-4-3-5-19(20)24-22(28)25-29-18-13-9-16(2)10-14-18/h3-14H,1-2H3,(H2,23,26,27)(H2,24,25,28)
InChIKeyGXDFBPHFDLXOBL-UHFFFAOYSA-N
XLogP5.96
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 43508574
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1-(2-tert-butylphenyl)-3-(4-methylphenyl)urea
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1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
CID 21154625
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2-methyl-N-[2-methyl-6-[(4-methylphenyl)carbamoylamino]phenyl]propanamide
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1-(4-methoxyphenyl)-3-(2-methylsulfanylphenyl)urea
CID 6465507
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
1-(4-methoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
CID 17298814
(2S)-N-(4-methylphenyl)-2-(2-propan-2-ylanilino)propanamide
CID 7986637
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8555751

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea (CID 123158450) is 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea is Cc1ccc(NC(=O)NSc2ccccc2NC(=O)NSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea?
The InChIKey is GXDFBPHFDLXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15-7-11-17(12-8-15)23-21(27)26-30-20-6-4-3-5-19(20)24-22(28)25-29-18-13-9-16(2)10-14-18/h3-14H,1-2H3,(H2,23,26,27)(H2,24,25,28).
What are the key properties of 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea?
1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea has a molecular weight of 438.58 g/mol, XLogP of 5.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-[(4-methylphenyl)sulfanylcarbamoylamino]phenyl]sulfanylurea is sourced from PubChem (CID 123158450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).