1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

C18H29ClN4O3S2 — CID 4235218

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H29ClN4O3S2/c1-18(2,13-22(3)4)12-20-17(27)21-16-11-14(5-6-15(16)19)28(24,25)23-7-9-26-10-8-23/h5-6,11H,7-10,12-13H2,1-4H3,(H2,20,21,27)
InChIKeyDHLMQPVZVBKXKT-UHFFFAOYSA-N
MW449.04 g/mol
LogP2.24
Rot. Bonds7

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (PubChem CID 4235218) has the molecular formula C18H29ClN4O3S2 and a molecular weight of 449.04 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
PubChem CID4235218
Molecular FormulaC18H29ClN4O3S2
Molecular Weight449.04 g/mol
Exact Mass448.14
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H29ClN4O3S2/c1-18(2,13-22(3)4)12-20-17(27)21-16-11-14(5-6-15(16)19)28(24,25)23-7-9-26-10-8-23/h5-6,11H,7-10,12-13H2,1-4H3,(H2,20,21,27)
InChIKeyDHLMQPVZVBKXKT-UHFFFAOYSA-N
XLogP2.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (CID 4235218) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is CN(C)CC(C)(C)CNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The InChIKey is DHLMQPVZVBKXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O3S2/c1-18(2,13-22(3)4)12-20-17(27)21-16-11-14(5-6-15(16)19)28(24,25)23-7-9-26-10-8-23/h5-6,11H,7-10,12-13H2,1-4H3,(H2,20,21,27).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea has a molecular weight of 449.04 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is sourced from PubChem (CID 4235218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).