1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea

C22H35N5O2S2 — CID 13147604

IUPAC1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=S)NCCCC)cc1
InChIInChI=1S/C22H35N5O2S2/c1-2-3-14-24-22(30)25-15-13-18-9-11-20(12-10-18)31(28,29)27-17-16-26(21(27)23)19-7-5-4-6-8-19/h9-12,19,23H,2-8,13-17H2,1H3,(H2,24,25,30)/b23-21+
InChIKeyQGGSLCBVTTYVKD-XTQSDGFTSA-N
MW465.69 g/mol
LogP3.07
Rot. Bonds9

About 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea

1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea (PubChem CID 13147604) has the molecular formula C22H35N5O2S2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
PubChem CID13147604
Molecular FormulaC22H35N5O2S2
Molecular Weight465.69 g/mol
Exact Mass465.22
IUPAC Name1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=S)NCCCC)cc1
InChIInChI=1S/C22H35N5O2S2/c1-2-3-14-24-22(30)25-15-13-18-9-11-20(12-10-18)31(28,29)27-17-16-26(21(27)23)19-7-5-4-6-8-19/h9-12,19,23H,2-8,13-17H2,1H3,(H2,24,25,30)/b23-21+
InChIKeyQGGSLCBVTTYVKD-XTQSDGFTSA-N
XLogP3.07
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea?
The IUPAC name of 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea (CID 13147604) is 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea is [H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=S)NCCCC)cc1.
What is the InChIKey of 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea?
The InChIKey is QGGSLCBVTTYVKD-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H35N5O2S2/c1-2-3-14-24-22(30)25-15-13-18-9-11-20(12-10-18)31(28,29)27-17-16-26(21(27)23)19-7-5-4-6-8-19/h9-12,19,23H,2-8,13-17H2,1H3,(H2,24,25,30)/b23-21+.
What are the key properties of 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea?
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea has a molecular weight of 465.69 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea is sourced from PubChem (CID 13147604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).