1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea

C11H15N3O2S3 — CID 34318221

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCc1ccsc1/C=N\NC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S3/c1-8-2-4-18-10(8)6-12-14-11(17)13-9-3-5-19(15,16)7-9/h2,4,6,9H,3,5,7H2,1H3,(H2,13,14,17)/b12-6-/t9-/m0/s1
InChIKeyOMCCYYHSPQOXQS-TXEUWIOXSA-N
MW317.46 g/mol
LogP1.04
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea (PubChem CID 34318221) has the molecular formula C11H15N3O2S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea
PubChem CID34318221
Molecular FormulaC11H15N3O2S3
Molecular Weight317.46 g/mol
Exact Mass317.03
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCc1ccsc1/C=N\NC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S3/c1-8-2-4-18-10(8)6-12-14-11(17)13-9-3-5-19(15,16)7-9/h2,4,6,9H,3,5,7H2,1H3,(H2,13,14,17)/b12-6-/t9-/m0/s1
InChIKeyOMCCYYHSPQOXQS-TXEUWIOXSA-N
XLogP1.04
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.04
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-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 31274685
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710
1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2874716
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852263
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea (CID 34318221) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea is Cc1ccsc1/C=N\NC(=S)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
The InChIKey is OMCCYYHSPQOXQS-TXEUWIOXSA-N. The full InChI is InChI=1S/C11H15N3O2S3/c1-8-2-4-18-10(8)6-12-14-11(17)13-9-3-5-19(15,16)7-9/h2,4,6,9H,3,5,7H2,1H3,(H2,13,14,17)/b12-6-/t9-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea has a molecular weight of 317.46 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 34318221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).