1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea

C14H18ClN3O3S3 — CID 8562283

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)NCCSc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClN3O3S3/c15-11-1-3-12(4-2-11)23-7-6-16-14(22)18-17-13(19)10-5-8-24(20,21)9-10/h1-4,10H,5-9H2,(H,17,19)(H2,16,18,22)/t10-/m0/s1
InChIKeyRCBZYGZUXRDPRJ-JTQLQIEISA-N
MW407.97 g/mol
LogP1.36
Rot. Bonds5

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea (PubChem CID 8562283) has the molecular formula C14H18ClN3O3S3 and a molecular weight of 407.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
PubChem CID8562283
Molecular FormulaC14H18ClN3O3S3
Molecular Weight407.97 g/mol
Exact Mass407.02
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)NCCSc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClN3O3S3/c15-11-1-3-12(4-2-11)23-7-6-16-14(22)18-17-13(19)10-5-8-24(20,21)9-10/h1-4,10H,5-9H2,(H,17,19)(H2,16,18,22)/t10-/m0/s1
InChIKeyRCBZYGZUXRDPRJ-JTQLQIEISA-N
XLogP1.36
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
CID 8562276
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiourea
CID 43075796
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9082991
(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 34978527
N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide
CID 166209735
(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98613749
N-(5-chloro-2-piperidin-1-ylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 16566635
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93491105
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea (CID 8562283) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea is O=C(NNC(=S)NCCSc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea?
The InChIKey is RCBZYGZUXRDPRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClN3O3S3/c15-11-1-3-12(4-2-11)23-7-6-16-14(22)18-17-13(19)10-5-8-24(20,21)9-10/h1-4,10H,5-9H2,(H,17,19)(H2,16,18,22)/t10-/m0/s1.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea has a molecular weight of 407.97 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea is sourced from PubChem (CID 8562283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).