[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C19H21F2N5S — CID 142921624

IUPAC[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(F)c(N2CCCC2CNc2ccccc2)cc1F
InChIInChI=1S/C19H21F2N5S/c20-16-10-18(17(21)9-13(16)11-24-25-19(22)27)26-8-4-7-15(26)12-23-14-5-2-1-3-6-14/h1-3,5-6,9-11,15,23H,4,7-8,12H2,(H3,22,25,27)/b24-11+
InChIKeyKRLSLADPWGHJCR-BHGWPJFGSA-N
MW389.48 g/mol
LogP3.21
Rot. Bonds6

About [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 142921624) has the molecular formula C19H21F2N5S and a molecular weight of 389.48 g/mol. Its IUPAC name is [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID142921624
Molecular FormulaC19H21F2N5S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(F)c(N2CCCC2CNc2ccccc2)cc1F
InChIInChI=1S/C19H21F2N5S/c20-16-10-18(17(21)9-13(16)11-24-25-19(22)27)26-8-4-7-15(26)12-23-14-5-2-1-3-6-14/h1-3,5-6,9-11,15,23H,4,7-8,12H2,(H3,22,25,27)/b24-11+
InChIKeyKRLSLADPWGHJCR-BHGWPJFGSA-N
XLogP3.21
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 142921624) is [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1cc(F)c(N2CCCC2CNc2ccccc2)cc1F.
What is the InChIKey of [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is KRLSLADPWGHJCR-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H21F2N5S/c20-16-10-18(17(21)9-13(16)11-24-25-19(22)27)26-8-4-7-15(26)12-23-14-5-2-1-3-6-14/h1-3,5-6,9-11,15,23H,4,7-8,12H2,(H3,22,25,27)/b24-11+.
What are the key properties of [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 389.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[2-(anilinomethyl)pyrrolidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 142921624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).