1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C15H22ClN4O2S+ — CID 8730957

IUPAC1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESO=C(NNC(=S)NCCC[NH+]1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN4O2S/c16-13-4-1-3-12(11-13)14(21)18-19-15(23)17-5-2-6-20-7-9-22-10-8-20/h1,3-4,11H,2,5-10H2,(H,18,21)(H2,17,19,23)/p+1
InChIKeyKPCXCTVQIOZNMZ-UHFFFAOYSA-O
MW357.89 g/mol
LogP-0.25
Rot. Bonds5

About 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8730957) has the molecular formula C15H22ClN4O2S+ and a molecular weight of 357.89 g/mol. Its IUPAC name is 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID8730957
Molecular FormulaC15H22ClN4O2S+
Molecular Weight357.89 g/mol
Exact Mass357.11
IUPAC Name1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESO=C(NNC(=S)NCCC[NH+]1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN4O2S/c16-13-4-1-3-12(11-13)14(21)18-19-15(23)17-5-2-6-20-7-9-22-10-8-20/h1,3-4,11H,2,5-10H2,(H,18,21)(H2,17,19,23)/p+1
InChIKeyKPCXCTVQIOZNMZ-UHFFFAOYSA-O
XLogP-0.25
TPSA66.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 6919317
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8787889
1-[(3-chlorobenzoyl)amino]-3-ethylthiourea
CID 4029166
1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8669408
1-[(3-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8766893
3-chloro-N-morpholin-4-ium-4-ylbenzamide
CID 4532354
4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
CID 7326589
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8669415
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 4250968
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 7270325

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 8730957) is 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is O=C(NNC(=S)NCCC[NH+]1CCOCC1)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is KPCXCTVQIOZNMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21ClN4O2S/c16-13-4-1-3-12(11-13)14(21)18-19-15(23)17-5-2-6-20-7-9-22-10-8-20/h1,3-4,11H,2,5-10H2,(H,18,21)(H2,17,19,23)/p+1.
What are the key properties of 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 357.89 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8730957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).