1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea

C13H17N3O3S2 — CID 7452710

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N\NC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17N3O3S2/c1-19-12-4-2-10(3-5-12)8-14-16-13(20)15-11-6-7-21(17,18)9-11/h2-5,8,11H,6-7,9H2,1H3,(H2,15,16,20)/b14-8-/t11-/m1/s1
InChIKeyANGNMYHLYVPNQE-ZEVOCZHWSA-N
MW327.43 g/mol
LogP0.68
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 7452710) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
PubChem CID7452710
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N\NC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17N3O3S2/c1-19-12-4-2-10(3-5-12)8-14-16-13(20)15-11-6-7-21(17,18)9-11/h2-5,8,11H,6-7,9H2,1H3,(H2,15,16,20)/b14-8-/t11-/m1/s1
InChIKeyANGNMYHLYVPNQE-ZEVOCZHWSA-N
XLogP0.68
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2874716
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 34318221
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 31274685
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 17466276
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852263
O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 102566974
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea (CID 7452710) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N\NC(=S)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ANGNMYHLYVPNQE-ZEVOCZHWSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-19-12-4-2-10(3-5-12)8-14-16-13(20)15-11-6-7-21(17,18)9-11/h2-5,8,11H,6-7,9H2,1H3,(H2,15,16,20)/b14-8-/t11-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 327.43 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7452710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).