1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea

C14H13Cl2N3O2S — CID 87653700

IUPAC1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
SMILESNC(=S)N(CCO)N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H13Cl2N3O2S/c15-11-3-1-9(7-12(11)16)13-4-2-10(21-13)8-18-19(5-6-20)14(17)22/h1-4,7-8,20H,5-6H2,(H2,17,22)
InChIKeyLZHMJCIZWDUJKJ-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.13
Rot. Bonds5

About 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea

1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea (PubChem CID 87653700) has the molecular formula C14H13Cl2N3O2S and a molecular weight of 358.25 g/mol. Its IUPAC name is 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
PubChem CID87653700
Molecular FormulaC14H13Cl2N3O2S
Molecular Weight358.25 g/mol
Exact Mass357.01
IUPAC Name1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
SMILESNC(=S)N(CCO)N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H13Cl2N3O2S/c15-11-3-1-9(7-12(11)16)13-4-2-10(21-13)8-18-19(5-6-20)14(17)22/h1-4,7-8,20H,5-6H2,(H2,17,22)
InChIKeyLZHMJCIZWDUJKJ-UHFFFAOYSA-N
XLogP3.13
TPSA74.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.13
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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea
CID 87651899
1-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87653724
1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87651925
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-methoxyethyl)thiourea
CID 87672584
1-[(E)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(3,4-dichlorophenyl)thiourea
CID 22302593
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea
CID 87674944
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide
CID 54111641
1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea
CID 87651266
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea
CID 87651898

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea (CID 87653700) is 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea is NC(=S)N(CCO)N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
The InChIKey is LZHMJCIZWDUJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2S/c15-11-3-1-9(7-12(11)16)13-4-2-10(21-13)8-18-19(5-6-20)14(17)22/h1-4,7-8,20H,5-6H2,(H2,17,22).
What are the key properties of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea?
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea has a molecular weight of 358.25 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 87653700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).