[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea

C11H13N3OS — CID 57221575

IUPAC[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
SMILESCOc1ccccc1C=CC=NNC(N)=S
InChIInChI=1S/C11H13N3OS/c1-15-10-7-3-2-5-9(10)6-4-8-13-14-11(12)16/h2-8H,1H3,(H3,12,14,16)
InChIKeyNCFPSRLNCFWOIW-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.53
Rot. Bonds4

About [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea

[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea (PubChem CID 57221575) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
PubChem CID57221575
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
SMILESCOc1ccccc1C=CC=NNC(N)=S
InChIInChI=1S/C11H13N3OS/c1-15-10-7-3-2-5-9(10)6-4-8-13-14-11(12)16/h2-8H,1H3,(H3,12,14,16)
InChIKeyNCFPSRLNCFWOIW-UHFFFAOYSA-N
XLogP1.53
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea
CID 9071920
[(Z)-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 93084415
4-chloro-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]benzamide
CID 6899373
[3-(3-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 86633308
[2-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;platinum(2+)
CID 50910386
3-(4-fluorophenyl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6869495
2-(4-cyanophenoxy)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 6823301
N-(furan-2-ylmethyl)-N'-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]oxamide
CID 27686217
3-(benzotriazol-1-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]propanamide
CID 3703336
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 7460846
N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466068
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea?
The IUPAC name of [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea (CID 57221575) is [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea.
What is the SMILES notation for [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea?
The canonical SMILES for [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea is COc1ccccc1C=CC=NNC(N)=S.
What is the InChIKey of [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea?
The InChIKey is NCFPSRLNCFWOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-15-10-7-3-2-5-9(10)6-4-8-13-14-11(12)16/h2-8H,1H3,(H3,12,14,16).
What are the key properties of [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea?
[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea has a molecular weight of 235.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea is sourced from PubChem (CID 57221575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).