1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea

C14H18ClN3O3S2 — CID 3909699

IUPAC1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C14H18ClN3O3S2/c1-2-5-16-14(22)17-11-3-4-12(15)13(10-11)23(19,20)18-6-8-21-9-7-18/h2-4,10H,1,5-9H2,(H2,16,17,22)
InChIKeyHZBIAYLAOXVIES-UHFFFAOYSA-N
MW375.90 g/mol
LogP1.83
Rot. Bonds5

About 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea

1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea (PubChem CID 3909699) has the molecular formula C14H18ClN3O3S2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea
PubChem CID3909699
Molecular FormulaC14H18ClN3O3S2
Molecular Weight375.90 g/mol
Exact Mass375.05
IUPAC Name1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C14H18ClN3O3S2/c1-2-5-16-14(22)17-11-3-4-12(15)13(10-11)23(19,20)18-6-8-21-9-7-18/h2-4,10H,1,5-9H2,(H2,16,17,22)
InChIKeyHZBIAYLAOXVIES-UHFFFAOYSA-N
XLogP1.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3578672
1-[3-[(2-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
CID 3635236
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-(2-methoxyethyl)thiourea
CID 4854225
1-[4-Chloro-3-(4-morpholinylsulfonyl)phenyl]-3-phenylurea
CID 5128497
1-(2,4-Dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea
CID 90644484
1-(4-Chlorophenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2244055
4-Chloro-3-(morpholine-4-sulfonyl)-phenylamine
CID 3158001
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
CID 4194678
3-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
CID 4557000
1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea
CID 4662395
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 4235218
1-[4-Chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 4854212

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea (CID 3909699) is 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea?
The InChIKey is HZBIAYLAOXVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S2/c1-2-5-16-14(22)17-11-3-4-12(15)13(10-11)23(19,20)18-6-8-21-9-7-18/h2-4,10H,1,5-9H2,(H2,16,17,22).
What are the key properties of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea?
1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea has a molecular weight of 375.90 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).