(4-methoxy-3-pyrrol-1-ylphenyl)thiourea

C12H13N3OS — CID 134113238

IUPAC(4-methoxy-3-pyrrol-1-ylphenyl)thiourea
SMILESCOc1ccc(NC(N)=S)cc1-n1cccc1
InChIInChI=1S/C12H13N3OS/c1-16-11-5-4-9(14-12(13)17)8-10(11)15-6-2-3-7-15/h2-8H,1H3,(H3,13,14,17)
InChIKeyXZIVRBJOSSOLTL-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.14
Rot. Bonds3

About (4-methoxy-3-pyrrol-1-ylphenyl)thiourea

(4-methoxy-3-pyrrol-1-ylphenyl)thiourea (PubChem CID 134113238) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is (4-methoxy-3-pyrrol-1-ylphenyl)thiourea.

Molecular Properties

Compound Name(4-methoxy-3-pyrrol-1-ylphenyl)thiourea
PubChem CID134113238
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name(4-methoxy-3-pyrrol-1-ylphenyl)thiourea
SMILESCOc1ccc(NC(N)=S)cc1-n1cccc1
InChIInChI=1S/C12H13N3OS/c1-16-11-5-4-9(14-12(13)17)8-10(11)15-6-2-3-7-15/h2-8H,1H3,(H3,13,14,17)
InChIKeyXZIVRBJOSSOLTL-UHFFFAOYSA-N
XLogP2.14
TPSA52.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-3-methoxyphenyl)thiourea
CID 57183601
2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid
CID 18622048
(3-methoxy-4-sulfamoylphenyl)thiourea
CID 169359137
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
(3,4-dimethoxyphenyl)urea
CID 21197430
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-phenylthiourea
CID 55685050
(2S)-2-[(4-ethoxy-3-pyrrol-1-ylphenyl)carbamoylamino]-4-methylpentanamide
CID 72876997
N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 50882114
[4-(2,5-dichlorophenyl)-3-methoxyphenyl]thiourea
CID 134113307
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-pyrrol-1-ylphenyl)thiourea?
The IUPAC name of (4-methoxy-3-pyrrol-1-ylphenyl)thiourea (CID 134113238) is (4-methoxy-3-pyrrol-1-ylphenyl)thiourea.
What is the SMILES notation for (4-methoxy-3-pyrrol-1-ylphenyl)thiourea?
The canonical SMILES for (4-methoxy-3-pyrrol-1-ylphenyl)thiourea is COc1ccc(NC(N)=S)cc1-n1cccc1.
What is the InChIKey of (4-methoxy-3-pyrrol-1-ylphenyl)thiourea?
The InChIKey is XZIVRBJOSSOLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-16-11-5-4-9(14-12(13)17)8-10(11)15-6-2-3-7-15/h2-8H,1H3,(H3,13,14,17).
What are the key properties of (4-methoxy-3-pyrrol-1-ylphenyl)thiourea?
(4-methoxy-3-pyrrol-1-ylphenyl)thiourea has a molecular weight of 247.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-pyrrol-1-ylphenyl)thiourea is sourced from PubChem (CID 134113238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).