1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C14H19F2N3O2S — CID 9176051

IUPAC1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2N3O2S/c1-9(8-20-3)17-14(22)19-18-10(2)11-4-6-12(7-5-11)21-13(15)16/h4-7,9,13H,8H2,1-3H3,(H2,17,19,22)/b18-10-/t9-/m0/s1
InChIKeyPLKOQEKDCMHXGG-JGWZONQLSA-N
MW331.39 g/mol
LogP2.51
Rot. Bonds7

About 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9176051) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9176051
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2N3O2S/c1-9(8-20-3)17-14(22)19-18-10(2)11-4-6-12(7-5-11)21-13(15)16/h4-7,9,13H,8H2,1-3H3,(H2,17,19,22)/b18-10-/t9-/m0/s1
InChIKeyPLKOQEKDCMHXGG-JGWZONQLSA-N
XLogP2.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.51
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-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175613
2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
CID 9175654
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 6104719
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-4-methoxybenzamide
CID 9359355
1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175665
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea
CID 126816390
1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 3526118
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 4606175
3-[4-(difluoromethoxy)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 73422099
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175722

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9176051) is 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C(/C)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is PLKOQEKDCMHXGG-JGWZONQLSA-N. The full InChI is InChI=1S/C14H19F2N3O2S/c1-9(8-20-3)17-14(22)19-18-10(2)11-4-6-12(7-5-11)21-13(15)16/h4-7,9,13H,8H2,1-3H3,(H2,17,19,22)/b18-10-/t9-/m0/s1.
What are the key properties of 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 331.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9176051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).