1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C11H14BrN3OS2 — CID 9409749

IUPAC1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1cc(Br)cs1
InChIInChI=1S/C11H14BrN3OS2/c12-8-4-10(18-7-8)6-14-15-11(17)13-5-9-2-1-3-16-9/h4,6-7,9H,1-3,5H2,(H2,13,15,17)/b14-6-/t9-/m0/s1
InChIKeyGJNQKBRQAHVFQA-VYJZUSIPSA-N
MW348.29 g/mol
LogP2.49
Rot. Bonds4

About 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9409749) has the molecular formula C11H14BrN3OS2 and a molecular weight of 348.29 g/mol. Its IUPAC name is 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9409749
Molecular FormulaC11H14BrN3OS2
Molecular Weight348.29 g/mol
Exact Mass346.98
IUPAC Name1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1cc(Br)cs1
InChIInChI=1S/C11H14BrN3OS2/c12-8-4-10(18-7-8)6-14-15-11(17)13-5-9-2-1-3-16-9/h4,6-7,9H,1-3,5H2,(H2,13,15,17)/b14-6-/t9-/m0/s1
InChIKeyGJNQKBRQAHVFQA-VYJZUSIPSA-N
XLogP2.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9147193
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9409749) is 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@@H]1CCCO1)N/N=C\c1cc(Br)cs1.
What is the InChIKey of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is GJNQKBRQAHVFQA-VYJZUSIPSA-N. The full InChI is InChI=1S/C11H14BrN3OS2/c12-8-4-10(18-7-8)6-14-15-11(17)13-5-9-2-1-3-16-9/h4,6-7,9H,1-3,5H2,(H2,13,15,17)/b14-6-/t9-/m0/s1.
What are the key properties of 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 348.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9409749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).