[1-(4-propoxyphenyl)ethylideneamino]thiourea

C12H17N3OS — CID 4529421

IUPAC[1-(4-propoxyphenyl)ethylideneamino]thiourea
SMILESCCCOc1ccc(C(C)=NNC(N)=S)cc1
InChIInChI=1S/C12H17N3OS/c1-3-8-16-11-6-4-10(5-7-11)9(2)14-15-12(13)17/h4-7H,3,8H2,1-2H3,(H3,13,15,17)
InChIKeyNGWCVECNZVCLIL-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.03
Rot. Bonds5

About [1-(4-propoxyphenyl)ethylideneamino]thiourea

[1-(4-propoxyphenyl)ethylideneamino]thiourea (PubChem CID 4529421) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is [1-(4-propoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-(4-propoxyphenyl)ethylideneamino]thiourea
PubChem CID4529421
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name[1-(4-propoxyphenyl)ethylideneamino]thiourea
SMILESCCCOc1ccc(C(C)=NNC(N)=S)cc1
InChIInChI=1S/C12H17N3OS/c1-3-8-16-11-6-4-10(5-7-11)9(2)14-15-12(13)17/h4-7H,3,8H2,1-2H3,(H3,13,15,17)
InChIKeyNGWCVECNZVCLIL-UHFFFAOYSA-N
XLogP2.03
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.03
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

[(Z)-1-(4-nonoxyphenyl)ethylideneamino]thiourea
CID 6242832
[1-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060
N'-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]oxamide
CID 9120798
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169613
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-propoxybenzamide
CID 99945469
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169937
[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
CID 166735098
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea
CID 118729935
(1-phenylethylideneamino)thiourea
CID 912962

Frequently Asked Questions

What is the IUPAC name of [1-(4-propoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [1-(4-propoxyphenyl)ethylideneamino]thiourea (CID 4529421) is [1-(4-propoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [1-(4-propoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [1-(4-propoxyphenyl)ethylideneamino]thiourea is CCCOc1ccc(C(C)=NNC(N)=S)cc1.
What is the InChIKey of [1-(4-propoxyphenyl)ethylideneamino]thiourea?
The InChIKey is NGWCVECNZVCLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-8-16-11-6-4-10(5-7-11)9(2)14-15-12(13)17/h4-7H,3,8H2,1-2H3,(H3,13,15,17).
What are the key properties of [1-(4-propoxyphenyl)ethylideneamino]thiourea?
[1-(4-propoxyphenyl)ethylideneamino]thiourea has a molecular weight of 251.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-propoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 4529421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).