1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea

C22H28N4O2S2 — CID 43834026

IUPAC1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NCC1CCCC(CNC(=O)Nc2ccc(S)cc2)C1)Nc1ccc(S)cc1
InChIInChI=1S/C22H28N4O2S2/c27-21(25-17-4-8-19(29)9-5-17)23-13-15-2-1-3-16(12-15)14-24-22(28)26-18-6-10-20(30)11-7-18/h4-11,15-16,29-30H,1-3,12-14H2,(H2,23,25,27)(H2,24,26,28)
InChIKeySGFHTTZZHYPKPT-UHFFFAOYSA-N
MW444.63 g/mol
LogP5.01
Rot. Bonds6

About 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea

1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea (PubChem CID 43834026) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
PubChem CID43834026
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NCC1CCCC(CNC(=O)Nc2ccc(S)cc2)C1)Nc1ccc(S)cc1
InChIInChI=1S/C22H28N4O2S2/c27-21(25-17-4-8-19(29)9-5-17)23-13-15-2-1-3-16(12-15)14-24-22(28)26-18-6-10-20(30)11-7-18/h4-11,15-16,29-30H,1-3,12-14H2,(H2,23,25,27)(H2,24,26,28)
InChIKeySGFHTTZZHYPKPT-UHFFFAOYSA-N
XLogP5.01
TPSA82.26 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.63
LogP ≤ 55.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
1-(cyclobutylmethyl)-3-(4-propylphenyl)urea
CID 112824904
1-(3,5-dibromophenyl)-3-[[3-[[(3,5-dibromophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 10122790
1-(cyclohexylmethyl)-3-(4-hydroxyphenyl)urea
CID 108902801
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-[4-(dimethylamino)phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472680
3-[4-(cyclobutylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340644
1-(cyclopropylmethyl)-3-(4-hydroxyphenyl)urea
CID 67194486
2-[4-(cyclopentylmethylcarbamoylamino)phenyl]acetic acid
CID 61197827
1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The IUPAC name of 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea (CID 43834026) is 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea is O=C(NCC1CCCC(CNC(=O)Nc2ccc(S)cc2)C1)Nc1ccc(S)cc1.
What is the InChIKey of 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The InChIKey is SGFHTTZZHYPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c27-21(25-17-4-8-19(29)9-5-17)23-13-15-2-1-3-16(12-15)14-24-22(28)26-18-6-10-20(30)11-7-18/h4-11,15-16,29-30H,1-3,12-14H2,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea has a molecular weight of 444.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 43834026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).