1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea

C7H15N3O4S — CID 10014380

IUPAC1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea
SMILESCN(/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=S
InChIInChI=1S/C7H15N3O4S/c1-10(7(8)15)9-2-4(12)6(14)5(13)3-11/h2,4-6,11-14H,3H2,1H3,(H2,8,15)/b9-2-/t4-,5-,6+/m1/s1
InChIKeyMSWCOIJMYHXTHM-CCUFIRFPSA-N
MW237.28 g/mol
LogP-2.78
Rot. Bonds5

About 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea

1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea (PubChem CID 10014380) has the molecular formula C7H15N3O4S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea
PubChem CID10014380
Molecular FormulaC7H15N3O4S
Molecular Weight237.28 g/mol
Exact Mass237.08
IUPAC Name1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea
SMILESCN(/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=S
InChIInChI=1S/C7H15N3O4S/c1-10(7(8)15)9-2-4(12)6(14)5(13)3-11/h2,4-6,11-14H,3H2,1H3,(H2,8,15)/b9-2-/t4-,5-,6+/m1/s1
InChIKeyMSWCOIJMYHXTHM-CCUFIRFPSA-N
XLogP-2.78
TPSA122.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]guanidine
CID 129434404
(2S,3R,4S,5E)-5-hydroxyiminopentane-1,2,3,4-tetrol
CID 21159531
2,3,4,5-tetrahydroxypentanethial
CID 18533987
2,3,4,5,6-pentahydroxyhexanal;thiourea
CID 174550729
(2R,3S,4R,5S,6E)-6-hydrazinylidenehexane-1,2,3,4,5-pentol;platinum;hydrochloride
CID 88689759
(2R,3R,4R,5S)-6-(diphenylhydrazinylidene)hexane-1,2,3,4,5-pentol
CID 67783698
[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]urea
CID 129449936
(2S,3R,4S,5Z)-5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]pentane-1,2,3,4-tetrol
CID 11726721
(2R,3S,4R,5R)-N-carbamoyl-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 174309225
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea?
The IUPAC name of 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea (CID 10014380) is 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea?
The canonical SMILES for 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea is CN(/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=S.
What is the InChIKey of 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea?
The InChIKey is MSWCOIJMYHXTHM-CCUFIRFPSA-N. The full InChI is InChI=1S/C7H15N3O4S/c1-10(7(8)15)9-2-4(12)6(14)5(13)3-11/h2,4-6,11-14H,3H2,1H3,(H2,8,15)/b9-2-/t4-,5-,6+/m1/s1.
What are the key properties of 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea?
1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea has a molecular weight of 237.28 g/mol, XLogP of -2.78, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(Z)-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]thiourea is sourced from PubChem (CID 10014380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).