1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

C10H13N3O2S3 — CID 31274685

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESO=S1(=O)CC[C@H](NC(=S)N/N=C\c2cccs2)C1
InChIInChI=1S/C10H13N3O2S3/c14-18(15)5-3-8(7-18)12-10(16)13-11-6-9-2-1-4-17-9/h1-2,4,6,8H,3,5,7H2,(H2,12,13,16)/b11-6-/t8-/m0/s1
InChIKeyFWIWMCRIQLUIPC-OITNDJBGSA-N
MW303.43 g/mol
LogP0.73
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 31274685) has the molecular formula C10H13N3O2S3 and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID31274685
Molecular FormulaC10H13N3O2S3
Molecular Weight303.43 g/mol
Exact Mass303.02
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESO=S1(=O)CC[C@H](NC(=S)N/N=C\c2cccs2)C1
InChIInChI=1S/C10H13N3O2S3/c14-18(15)5-3-8(7-18)12-10(16)13-11-6-9-2-1-4-17-9/h1-2,4,6,8H,3,5,7H2,(H2,12,13,16)/b11-6-/t8-/m0/s1
InChIKeyFWIWMCRIQLUIPC-OITNDJBGSA-N
XLogP0.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.73
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)-(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 34318221
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
1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852263
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 98083182
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 34257634
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 41062745
N-(1,1-dioxothiolan-3-yl)thiophen-2-amine
CID 83808062
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 6582911

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (CID 31274685) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is O=S1(=O)CC[C@H](NC(=S)N/N=C\c2cccs2)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is FWIWMCRIQLUIPC-OITNDJBGSA-N. The full InChI is InChI=1S/C10H13N3O2S3/c14-18(15)5-3-8(7-18)12-10(16)13-11-6-9-2-1-4-17-9/h1-2,4,6,8H,3,5,7H2,(H2,12,13,16)/b11-6-/t8-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 303.43 g/mol, XLogP of 0.73, 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)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 31274685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).